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A pentadentate [N5] ligand (N2Py2Pz) based on the classic N4Py (N,N-bis (2-pyridylmethyl)- N- bis(2-pyridyl) methylamine) framework has been synthesized by replacing the two pyridylmethyl arms with corresponding (N-methyl) pyrazolylmethyl units to form [N-bis(1-methyl- 2- pyrazolyl) methyl-N- (bis-2- pyridylmethyl) amine] (L1). The oxidation of the iron(II) precursor (N2Py2Pz)FeII(OTf)2 (1) with (tBuSO2)C6H4IO at 298 K leads to the formation of the [FeIV(O)(N2Py2Pz)]2+ intermediate (2) with a near-IR band at 750 nm (εM = 250 M-1cm-1) and a t1/2 ~ 2 min at 298 K. The introduction of the less basic pyrazolylmethyl ligands in place of two pyridylmethyl units generates FeIV=O intermediate 2 that exhibits a cyclohexane oxidation rate of 0.29 s-1 at 298 K, which is 5,000-fold faster than that observed for the classic FeIV(O)N4Py parent complex and 40,000-fold more reactive than the least reactive FeIV(O)N2Py2Q' complex in this series (Py = pyridine, Q' = isoquinoline) recently reported by Nordlander. high-valent. [ABSTRACT FROM AUTHOR]

In response to address the constraints of fullerene analogues, scientists are constantly working on developing low-cost fullerene-free functionalization for nanoscale organic photovoltaics. During the present study, the computational design and analysis of 14 new non-fullerene dyes (IDIC-O-1 to IDIC-O-14) centered on indacenodithiophene (IDIC) core are proposed with sp2-hybridized nitrogen at varying positions. Regarding their UV–visible assessment, several long-range and range-separated functionals like B3LYP, CAM-B3LYP, ωB97XD, and APFD using the 6-311G + (d,p) basis set have been employed to identify their optimal level of density functional theory (DFT) with an impressive correlation at the CAM-B3LYP level. Their global hardness (η) and global electrophilicity (ω) natures show their persistent nature. The energy gaps (Egaps) are lesser than IDIC and IDIC-O to imply an easier electronic transition. When contrasted to the IDIC-O, the findings indicate that its broad absorption spectrum had a redshift. The efficient HOMO → LUMO-based CT was investigated, and an open-circuit voltage (Voc) study is done on HOMOIDIC → LUMOAcceptor. All dyes have their Voc values lower than reference (IDIC-O) except IDIC-O-11 with a positive value. These lower reorganization energies (RE) for holes and electrons indicate a greater charge transfer (CT). When contrasted to the IDIC-O, the newly designed dyes have better characteristics for solar cell performance. [ABSTRACT FROM AUTHOR]

To predict the biological effects of chemical compounds based on mathematical and statistical relationships, quantitative structure–activity relationship (QSAR) approach is used. Based on the molecular characteristics of diverse substances, Quantitative Structure–Property Relationship (QSPR) techniques estimate the physiochemical attributes whereas Quantitative Structure Toxicity Relationship (QSTR) is used as a link between the molecular structure of species and its toxicity. These ligand-based computational screening methods offer a cost-effective replacement for laboratory-based screening procedures. Different QSTR models are established to understand the biological activities related to toxicity. Density Functional Theory (DFT) and ab-initio techniques are used to examine external acute toxicity using Quantum Chemical (QC) descriptors and the electron correlation contribution. Conceptual Density Functional Theory (CDFT) based global and local descriptors have wide applications in analysing various physical and chemical characteristics of chemical species. The descriptors like chemical hardness, electronegativity, electrophilicity index, HOMO–LUMO energy, and enthalpy are found reliable to predict the model in terms of available experimental data. Various mathematical models are established through Multi Linear Regression (MLR) analysis which links the calculated descriptors with their biological activities. In this review, the applications of CDFT-based descriptors, are described in detail for QSAR / QSPR/ QSTR studies. [ABSTRACT FROM AUTHOR]

Radical philicity and polar effects are key concepts underpinning radical reactivity and selectivity. In general, the radical species can be divided into two classes, namely, electrophilic and nucleophilic, on the basis of its reactivity, atom electronegativity, and stability of the resulting species through electron gain or loss. In this article we aim to establish guidelines for understanding radical philicity from different carbon-centered and heteroatom-centered radicals and we accompany our discussion with representative synthetic examples. [ABSTRACT FROM AUTHOR]

Surface, interface, and subsurface in catalysts are broadly perceived as independent units in materials, relying on diverse bonding environments and are recurrently studied discretely because of experimental challenges in distinguishing the surface and subsurface effects. Metal crystals, isolated atoms, or metal nanoparticles in supported catalysts induce an electrophilic nature in subsurface, enhancing the catalysis efficiency. In this review, the influence of modification in subsurface of catalysts and their specific catalytic outputs are discussed. Key approaches and techniques for insertion of subsurface modifications and impact of electrophilicity upon catalysis upgradation are observed. A compilation of frequently used chemical reactions catalyzed by subsurface‐modified catalysts have been structured and thoroughly illustrated. [ABSTRACT FROM AUTHOR]

Context: Electrophilicity and nucleophilicity are two vastly important chemical concepts gauging the capability of atoms in molecules to accept and donate the maximal number of electrons. In our earlier studies, we proposed to simultaneously quantify them using the Kullback–Leibler divergence from the information-theoretic approach in density functional theory. However, several issues with this scheme remain to be clarified such as its general validity, predictability, and relationship with other information-theoretic quantities. In this work, we revisit the matter with bigger datasets and deeper theoretical insights. Five information-theoretic quantities including Kullback–Leibler divergence, Hirshfeld charge, Ghost-Berkowitz-Parr entropy, and second and third orders of relative Onicescu information energy are found to be reliable and robust descriptors of electrophilicity and nucleophilicity propensities. Employing these five descriptors, we design a list of new compounds and predict their electrophilicity and nucleophilicity scales. This work should markedly improve our confidence and capability in applying information-theoretic quantities to evaluate electrophilicity and nucleophilicity propensities and henceforth pave the route for more applications of these quantities from information-theoretic approach in density functional theory in the future. Methods: All structures were fully optimized at the M06-2X/6–311 + G(d) level of DFT functional using the Gaussian 16 package (version C01) with integration grids and tight self-consistent-field convergence. The solvent effect was taken into account by using the implicit solvent model (CPCM) in the CH2Cl2 solvent, and all 3D contour surfaces of Fukui function, local temperature, and ITA (information-theoretic approach) quantities were generated by GaussView. The Multiwfn 3.8 program was used to calculate the ITA indexes and atomic charges. [ABSTRACT FROM AUTHOR]

Aluminum‐air battery (AAB) with alkaline‐based aqueous electrolyte have attracted intensive research interests due to high‐capacity density, low cost, and high safety. However, severe hydrogen evolution reaction (HER) of Al anode in alkaline electrolyte extremely restricts its large‐scale application. In this work, ZnO with a group of quaternary ammonium salts (QAS, denoted as C1, C2, C4, C6, and C8 depending on the length of non‐polar group) are introduced into electrolytes to inhibit HER. It is revealing that capacity density initially increases with C1, C2, or C4, up to 2564 mAh gAl−1 with anodic utilization rate of 86.0%, and then follows by a decline (C6 and C8). The addition of QAS creates "physical‐hydrophobic interface" by non‐polar group owing to its electrophilic property and constructs "chemical‐hydrophobic interface" with polar group by reducing water activity. QAS also promotes the uniform growth of Zn‐based film, as a barrier against H2O. Thus, HER is effectively inhibited to improve the capacity density. With further increasing non‐polar group length (C6 or C8), the bonding status of the film deteriorates with enhanced H2O activity, leading to the recurrence of HER. This work explores the effect of non‐polar groups on inhibiting HER and opens the door to stable anodes for alkaline‐based batteries. [ABSTRACT FROM AUTHOR]

The electrophilic activation of various substrates via double or even triple protonation in superacidic media enables reactions with extremely weak nucleophiles. Despite the significant progress in this area, the utility of organophosphorus compounds as superelectrophiles still remains limited. Additionally, the most common superacids require a special care due to their high toxicity, exceptional corrosiveness and moisture sensitivity. Herein, we report the first successful application of the "Brønsted acid assisted Brønsted acid" concept for the superelectrophilic activation of 2-hydroxybenzo[e][1,2]oxaphosphinine 2-oxides (phosphacoumarins). The pivotal role is attributed to the tendency of the phosphoryl moiety to form hydrogen-bonded complexes, which enables the formation of dicationic species and increases the electrophilicity of the phosphacoumarin. This unmasks the reactivity of phosphacoumarins towards non-activated aromatics, while requiring only relatively non-benign trifluoroacetic acid as the reaction medium. [ABSTRACT FROM AUTHOR]

We present a kinetic and theoretical study of electrophilic aromatic substitution (SEAr) involving 2-(2′,4′,6′-trinitrophenyl)-4,6-dinitrobenzotriazole 1-oxide 1 with a series of 5-R-substituted indoles 2a-e (R = CN, Cl, H, Me and NH2) in acetonitrile at 20 °C. Single electron transfer (SET) mechanism was proposed and confirmed by the agreement between the rate constants (k) and the oxidation potentials (Epox) of these series of indoles. Using Mayr's equation, the electrophilicity parameter (E) of 1 at C-7 position is derived and compared with the same parameter estimated using empirical equation E versus. pKa. Density Functional Theory (DFT) calculations were performed to confirm the suggested reaction mechanisms and elucidate the origin of the electrophilic reactivity of 1. Notably, a linear correlation (R2 = 0.9957) between the experimental nucleophilicity (N) and the theoretical model of nucleophilicity (ω−1) determined in this work of various 5-R-substituted indoles has been obtained and discussed. Mayr and Parr's approaches were combined with the correlation N vs ω−1 established in the present work, to evaluate the empirical electrophilicity parameter (E) of 2-(2′,4′,6′-trinitrophenyl)-4,6-dinitrobenzotriazole 1-oxide and the unknown nucleophile specific parameters (N and sN) of four new 5-R-substituted indoles (R = NO2, F, H and N(CH3)2) in acetonitrile. [ABSTRACT FROM AUTHOR]

A heterocycle containing phosphorus, known as dialkyl‐2H‐1,2‐phosphasiliren‐3‐olate 2, is synthesized through the reaction of dialkylsilylene 1 and sodium phosphaethynolate (NaOCP) in a high yield at ambient conditions. The structure of 2 is determined by single‐crystal X‐ray diffraction and multinuclear NMR spectroscopy. The theoretical studies are identified two nucleophilic centres located on the phosphorus (P) and oxygen (O) atoms, respectively. According to WBIs and the crystal characterization analyses, both the C−P and C−O bonds in the C−Si‐P three‐membered ring have significant double bond character. Reactions involving R3SiCl and Me2SO4 with 2 at room temperature are also conducted at room temperature. The nucleophilic substitution reaction can also occur on oxygen atom of 2, and yield ring‐retaining products 3 and 4 a–4 c, respectively. When acyl chlorides are employed as electrophiles, the derivatives of (silylmethylidyne)phosphane, 6 a–6 c, are produced as a result of the substitution of the oxygen atom. [ABSTRACT FROM AUTHOR]

Trifluoromethyl group relishes a privileged position in the realm of medicinal chemistry because its incorporation into organic molecules often enhances the bioactivity by altering pharmacological profile of molecule. Trifluoromethyl‐β‐dicarbonyls have emerged as pivotal building blocks in synthetic organic chemistry due to their facile accessibility, stability and remarkable versatility. Owing to presence of nucleophilic and electrophilic sites, they offer multifunctional sites for the reaction. This review covers a meticulous exploration of their multifaceted role, encompassing an in‐depth analysis of mechanism, extensive scope, limitations and wide‐ranging applications in diverse organic synthesis, covering the literature from the 21st century. This comprehensive review encapsulates the applications of trifluoromethyl‐β‐dicarbonyls and their synthetic equivalents as precursors of complex and diverse heterocyclic scaffolds, fused heterocycles and spirocyclic compounds having medicinal and material importance. Their potent synthetic utility in cyclocondensation reactions with binucleophiles, cycloaddition reactions, C−C bond formations, asymmetric multicomponent reactions using classical/solvent‐free/catalytic synthesis have been presented. Influence of unsymmetrical trifluoromethyl‐β‐diketones on regioselectivity of transformation is also reviewed. This review will benefit the synthetic and pharmaceutical communities to explore trifluoromethyl‐β‐dicarbonyls as trifluoromethyl building blocks for fabrication of heterocyclic scaffolds having implementation into drug discovery programs in the imminent future. [ABSTRACT FROM AUTHOR]

Derived from malachite green, new triaryl-carbonium-ion-functionalized gold nanoparticles have been synthesized for detecting anions. The detection process, and concomitant colour change, is based on charge compensation on the surface of nanoparticles, which triggers their aggregation, resulting in a bathochromic shift of the plasmon resonance band. The difference in electrophilicity of the malachite green triaryl ions in solution or on gold nanoparticles makes it possible to distinguish different anions related to their nucleophilic character.

The rationality of the minimum electrophilicity principle (MElP) as a companion of minimum polarizability principle and maximum hardness principle is studied for simple diatomic, triatomic, and tetratomic molecules. The applicability is further justified considering organic molecules (e.g., pyrene and acridine yellow) are known for their photophysical properties and accordingly their excited state properties. Single excitation CI (CIS) and time‐dependent density functional theory (TDDFT) are employed to study the excited state reactivity. Two types of excitations, namely vertical and adiabatic, are considered. Processes involving conservation and change in spin multiplicity are included during excitation. The general trend is that the molecules are less electrophilic in the ground state than those in the corresponding excited states. It is found that adiabatic excitation validates the principle even for the triplet ground state molecules undergoing an excitation where spin multiplicity gets altered. The TDDFT method explains the validity of the MElP augmenting the CIS method. This study echoed the MElP during molecular electronic excitation. [ABSTRACT FROM AUTHOR]

The carbon atom (carbene) of Fischer and Schrock complexes are electrophilic and nucleophilic, respectively. The reactivity index electrophilicity is a global reactivity parameter and can tell only about the total electrophilicity of the complexes. To differentiate between the reactivity patterns of these two carbenes, the philicity and multiphilic descriptor are calculated. In Fischer complexes, it is found that the philicity of the nucleophilic attack (ωC+) is higher than that of philicity of the electrophilic attack (ωC−) implying the electrophilic nature. A reverse order is found in the Schrock complex pointing nucleophilic character. The multiphilic descriptor (ΔωC = ωC+ − ωC−) is found to be positive in Fischer but negative in Schrock leading to the same conclusion. Fischer carbene complexes having general formula (CO)5Cr═CH‐R (R = CH3, Ph, CCH, CH═CH2, OCH3, OH, NHCH3, and NH2) the order of ωC+ and ΔωC better describe the trend. The trend has been justified through energy decomposition in the purview natural orbital for chemical valence (EDA‐NOCV) analysis owing to the π contribution from the R group. The change in the reactivity patterns along the intrinsic reaction coordinate of two representative reactions is plotted. This way of understanding the reactivity parameters would help experimental chemists to predict the catalytic application of carbene complexes of transition metal without the classification of Fischer and Schrock type. [ABSTRACT FROM AUTHOR]

Imidazolium and its different N‐substituted derivatives are considered in this study to investigate their stability, reactivity, and acidity. Different aliphatic and aromatic ligands have been introduced in imidazolium to see their effect. It has been observed that the acidity of imidazolium systems increases with ligands having higher electron‐withdrawing nature. The studied systems are found to be weak acids, and weak bases can generate the corresponding carbene systems. The stability, reactivity, and aromaticity of all the systems are analyzed by using conceptual density functional theory (CDFT)‐based reactivity descriptors. Nucleus‐independent chemical shift (NICS) values lend additional support for the aromatic behavior of the studied molecules. [ABSTRACT FROM AUTHOR]

Derived from malachite green, new triaryl-carbonium-ion-functionalized gold nanoparticles have been synthesized for detecting anions. The detection process, and concomitant colour change, is based on charge compensation on the surface of nanoparticles, which triggers their aggregation, resulting in a bathochromic shift of the plasmon resonance band. The difference in electrophilicity of the malachite green triaryl ions in solution or on gold nanoparticles makes it possible to distinguish different anions related to their nucleophilic character. [ABSTRACT FROM AUTHOR]

Although the hydrolysis mechanism of the nerve agents, which is the main decontamination pathway, has been studied experimentally and theoretically, the reliable theoretical prediction method for the hydrolysis rate is not studied yet. Furthermore, after the CWC (Chemical Warfare Agent) list is updated, Novichok candidate structures can be more than 10,000 structures, for which it is not possible to perform the experiment for all of them for synthesizing and getting the hydrolysis rate. Therefore, developing a reliable theoretical method for hydrolysis rate prediction is crucial to prepare for the forthcoming usage of new types of nerve agents. Herein, by using DFT (Density Functional Theory), we successfully developed a new method of predicting the hydrolysis rate on nerve agents by investigating the electrophilicity index (EI) of the various A-, V-, and G-series nerve agents and found a suitable correlation with the experimental hydrolysis rate. Among the several DFT methods, wb97xD predicts the EI with the lowest % deviation of the studied nerve agents. Our results show that EI can be a good indicator to predict the hydrolysis rate of the anticipated nerve agents. Based on the result, we predicted the hydrolysis rate on another type of Novichok candidates, which could be the firm basis for developing a decontaminant and antidote with much fewer experimental efforts on new types of nerve agents.

The human body is a remarkably aggressive medium and applied materials must be extremely resistant to corrosion and destruction, so copper, which is a biological material and is widely used in medicine, is being considered. Copper corrosion may be associated with inflammation in body because it releases ions that are toxic to humans. In aggressive solutions, biomolecules called amino acids act as corrosion inhibitors. In the present research, the purpose is to study the inhibitory action of l-alanine (L-Ala) and l-Leucine (L-Leu) amino acids on the corrosion of Cu. By density functional theory (DFT), inhibition behavior of l-Ala-and l-Leu-and their conformers against Cu corrosion have been investigated. According to values of back-donation of electrons (Eback-d), fraction of electron transferred (ΔN), electrophilicity (ω), electronegativity (χ), softness (σ), hardness (η), energy gap (Eg), ELUMO, and EHOMO computed reactivity factors between copper surface and inhibitors are studied. l-Leu's theoretical indicators confirm its tendency towards adsorption. l-Leu-activity against corrosion has been investigated and favorable results have been obtained.

Using density-based quantities to establish a qualitative or even quantitative framework to predict molecular reactivity in density functional theory is of considerable interest in the current literature. Recent developments in information-theoretic approach (ITA) represent such a trend. Traditionally, we represent ITA quantities in terms of the electron density, shape function, and atoms in molecules. In this contribution, we expand the theoretical framework of ITA by introducing a new representation. To that end, we make use of the first-order partial derivative of ITA quantities with respect to the number of total electrons and then approximate them in the finite difference approximation. The new representation has both local (three-dimensional) and global (condensed to atoms) versions. Its close relationship with Fukui function from conceptual density functional theory was derived analytically and confirmed numerically. Extensions of our present approach to include other types of derivatives are discussed. This work not only enriches the theoretical framework of ITA with a new representation but also provides opportunities to expand its territory as well as the scope of its applicability in dealing with molecular processes and chemical reactivity from a new perspective. [ABSTRACT FROM AUTHOR]

Purpurin is a major anthraquinone present in the roots of Rubia cordifolia (madder). Purpurin is known to activate Nrf2 (Nuclear transcription factor erythroid 2-related factor 2) EpRE (electrophile responsive element) mediated gene expression as a potential beneficial effect. This study aimed to elucidate the balance between the electrophilicity or pro-oxidant activity of purpurin underlying the Nrf2 induction. For this, Nrf2 activation with modified intracellular glutathione (GSH) levels was measured in an Nrf2 CALUX reporter gene assay. In addition, both cell-free and intracellular ROS formation of purpurin with modified (intracellular) GSH levels at different pH were quantified using the DCF-DA assay. GSH adduct formation was evaluated by UPLC and LC-TOF-MS analysis. GSH and GSSG levels following purpurin incubations were quantified by LC-MS/MS. We show that Nrf2 induction by purpurin was significantly increased in cells with buthionine sulfoximine depleted GSH levels, while Nrf2 induction was decreased upon incubation of the cells with N-acetylcysteine being a precursor of GSH. In cell-free incubations, ROS formation increased with increasing pH pointing at a role for the deprotonated form of purpurin. Upon incubations of purpurin with GSH at physiological pH, GSH adduct formation appeared negligible (<1.5% of the added purpurin). The addition of GSH resulted in conversion of GSH to GSSG and significantly reduced the ROS formation. Together these results demonstrate that Nrf2 induction by purpurin originates from intracellular ROS formation and not from its electrophilicity, which becomes especially relevant when intracellular GSH levels can no longer scavenge the ROS. The present study demonstrated that the efficiency of intracellular Nrf2 activation by purpurin and related anthraquinones will depend on (i) their pKa and level of deprotonation at the intracellular pH, (ii) the oxidation potential of their deprotonated form and (iii) the intracellular GSH levels. Thus, the Nrf2 induction by purpurin depends on its pro-oxidant activity and not on its electrophilicity. [ABSTRACT FROM AUTHOR]

The polarizable continuum model was used for four different compounds to investigate the impact of substituent groups, of the number of π-electrons, of the electron-accepting and electron-donating properties on the corrosion inhibiting properties in both aqueous and gas phases for the neutral and cationic forms of the studied subsdtances. Measures for the corrosion prevention of metals are of great importance in the industrial, environmental (or ecologic), aesthetic, and economic fields. The use of inhibitors is the best way to preserve metals and alloys from corrosion. The purpose of this study was to apply quantum chemical calculations in the research of the corrosion inhibition and adsorption properties of four compounds with various heteroatoms or substituent groups but with similar chemical skeleton structures: 2-mercaptoimidazole, 2-mercapto-5-methyl benzimidazole, 2-mercaptobenzoimidazole, and 2-mercapto-5-nitrobenzimidazole, shown in Figs. 1 and 2 and designated as A, C, B, and D, respectively. The quantum chemical computations sector of the study gives complete calculation details and discussion on the correlation between corrosion inhibition and global reactivity descriptors such as the energy of the highest occupied molecule orbital, the energy of the lowest unoccupied molecule orbital, total energy, ionization energy, electron affinity, electronegativity, energy gap, hardness, softness, dipole moment, electron transfer, chemical potential, electrophilicity, nucleophilicity, and back-donation energy. The calculations were carried out using the general purpose computational chemistry software package Gaussian 09. The total calculations have been done based on the density functional theory at 6-311++G(d, p) basis set and applying the hybrid functional B3LYP level taking into account the exchange and the correlation with three parameters defining the hybrid Becke's functional (Becke—the exchange part, and Lee, Yang and Parr—the correlation part). Based on the calculations performed in this paper, the following summary ranking was obtained for the corrosion inhibition efficiency: A > B > C ≈ D for neutral forms and A > B > C > D for cationic forms in the gas phase, A > C ≈ D > B for neutral forms and A ≈ B > C > D for cationic forms in the aqueous phase. Thus, inhibitor A should be considered to be the best one in all cases. [ABSTRACT FROM AUTHOR]

The reference electrophilicity and nucleophilicity scales established at the B3LYP/6‐31G(d) level are herein extended by least squares regressions to the most common DFT computational methods used in theoretical organic chemistry studies, including B3LYP, MPWB1K, M062‐X, and ωB97x‐D, in combination with basis sets of the type 6‐31G and 6‐311G with different degrees of polarization and diffuse functions. Excellent linear correlations with coefficient of determination R2 values between 0.97 and 1.00 are obtained. In this work, the new lower and upper threshold values of the scales are established at 48 DFT computational levels, which enables the direct classification and quantification of the electrophilic and nucleophilic character of molecules without necessarily relying upon the B3LYP/6‐31G(d) scales. The present study shows that although the strong, moderate, or marginal thresholds of the electrophilicity and nucleophilicity scales can be modified up to a 24% (ωB97x‐D/6‐31G(d)) with the computational level, the relative position of the reagents on these scales does not change, allowing them to be used in the study of relative chemical reactivity. [ABSTRACT FROM AUTHOR]

The main objective of this study was to investigate the potential of Natural Safiot Clay (NSC) obtained from Safi city (Morocco), as an adsorbent for the removal of two cationic dyes such as Basic Blue 9 (BB9) and Basic Yellow 28 (BY28) from single and binary systems in aqueous solutions. Natural safiot clay was characterised using different physical-chemical methods, including X-ray fluorescence, Energy Dispersive X-ray spectroscopy (EDX), Fourier Transform Infrared (FT-IR) and pH of the point of zero charge (pHZPC). X-ray fluorescence results indicate high percentages of SiO2 (47.44%) and Al2O3 (31.24%). FT-IR spectrum identified kaolinite as the major mineral phase in the presence of quartz, calcite, and dolomite. The effects of various experimental parameters, such as initial dye concentration, adsorbent dose, initial pH and contact time on the adsorption extent were investigated and examined in a batch mode. For both dyes and in single and binary systems, the dye removal efficiency increases with increasing adsorbent dose, decreases with increasing initial dye concentration and varied with dye solution pH. Moreover, the experimental results indicate that the Langmuir model and the pseudo-second-order provide the best correlation of the experimental data in the two systems studied. The electrophilicity power of dyes affects the removal efficiency. The theoretical study proves that BB9 (ω = 6.178) is more electrophilic than BY28 (ω = 2.480), and more interactions with surface sites in the single and binary system with a removal efficiency of 96.20% to 95.57% and 85.32% to 61.48% for BB9 and BY28, respectively. The theoretical results are in good accordance with the experimental data reported. [ABSTRACT FROM AUTHOR]

In a previous report, we have already synthesized dinitro and dibromo derivatives of 2,2‐disubstituted‐quinazolin‐4(1H)‐one by a facile method. In order to give insight to our experimental results, we herein report on the theoretical investigations of reactivity of synthesized quinazolinone toward bromination and nitration by using density functional theory (DFT) calculations. The optimized molecular geometries of these compounds by using the B3LYP/6–31G(d, p) method have been compared with their X‐ray structures, which are in good agreement. The correlation between the experimental and computational geometrical data is above 90% and root mean square deviation (RMSD) is low ranging from 0.04% to 0.9% except N1‐H1 and N2‐H2 bond where RMSD goes to 1% due to hydrogen bonding between N1‐H1 .....O1 = C1 and N2‐H2 ....O1 = C1. The Mullikan charge distributions at the different atomic sites have been computed and nucleophilic site are guessed by molecular electrostatic potential (MEP) map. In addition, frontier molecular orbitals of these compounds were discussed at the same level of theory, confirming the nucleophilic sites at position 6 and 8 of 4‐quinazolinone. [ABSTRACT FROM AUTHOR]

• Correlation between Mayr's electrophilicities (E) and Parr's global electrophilicity index (ω) for seven 2‑bromo-3-X-5-nitrothiophenes (X = NO 2 , CN, SO 2 CH 3 , CO 2 CH 3 , CONH 2 , H, and CH 3) has been established and discussed. • Three new 2‑bromo-3-X-5-nitrothiophenes (X = SO 2 NH 2 , CF 3 , and COOH) have been estimated from its ω values calculated in this work at B3LYP/6–311 g (d,p) level according to the correlation e = −93.13 + 19.57 ω. • Electrophilicity parameters E at C-4 position have also been evaluated using the relationship E (C-4) = E (C-2) + 3 established in the present work for these ten 2‑bromo-3-X-5-nitrothiophenes. As part of our continuing studies into the electron deficient nature of five-membered ring heterocycles, specifically 2‑methoxy-3-X-5-nitrothiophenes and 3-X-5-nitrothiophene, we report here a kinetic study of σ-complexation reactions involving 2‑bromo-3,5-dinitrothiophene 1 and various nitroalkyl anions in aqueous solution at 20 °C. Theoretical calculations at the density functional theory (DFT) level were performed to confirm the proposed mechanism. From the previously reported nucleophilicity parameters N and s N for the nucleophiles 2 and the derived second-order rate constants, the electrophilicity parameter (E) at the C-4 position of thiophene 1 was quantified according to the linear free enthalpy relationship log k (20 °C) = s N (E + N). Mayr's approach accurately predicted the rate constants for the reactions of this thiophene 1 with a series of para-substituted phenoxide anions in water at 20 °C. A reasonable correlation between calculated global electrophilicity index ω values and experimental electrophilic reactivities was observed and discussed. [Display omitted] [ABSTRACT FROM AUTHOR]

Reduced nucleophilicities ИB of axially symmetric molecules B were determined from , where De is the equilibrium dissociation energy of the complexes B⋅⋅⋅XY, NB is the nucleophilicity of B, EXY is the electrophilicity of the halogen‐bond donor XY and σmin ${{\sigma }_{{\rm { min}}}{\rm \ }}$ is the minimum electrostatic surface potential of B. The series B⋅⋅⋅ClY, B⋅⋅⋅BrY, B⋅⋅⋅IY (Y=F, Cl, Br, I, CN, and CCH) as well as (B⋅⋅⋅XY, XY=F2, Cl2, Br2,and BrCl) of complexes were investigated. Molecules B were grouped so that the terminal atom involved in the halogen bond was fixed within the group. Groups having N as the terminal atom were RCN (R=CH3, H, and F) or RN (R=N and P), those with C as the terminal atom were RNC (R=H and F) and RC (R=O, S and Se), and those with a terminal O atom were R=C=O (R=O or S). Graphs of De ${{D}_{{\rm { e}}}}$ versus EXY for each group were straight lines through the origin, with generally different gradients, hence implying different NB. By contrast, when De/σmin ${{D}_{{\rm { e}}}/{\sigma }_{{\rm { min}}}}$ was the ordinate the lines conflated to give a single straight line, which then defines a common (reduced) nucleophilicity ИB for that group of B. Hence it was concluded that ИB is an intrinsic property of the terminal atom, independent of the remainder of B, and only weakly dependent on the type (C, N or O) of the terminal atom. Moreover, ИB for each B was the same as determined previously from the hydrogen‐bonded series B⋅⋅⋅HX, (X=F, Cl, Br, I, CN, CCH, and CP). [ABSTRACT FROM AUTHOR]

Oxidative stress contributes significantly to the development of neurodegenerative diseases, thus developing nuclear factor erythroid 2-related factor 2 (Nrf2)-dependent neuroprotectors is highly required for either prevention or treatment of these diseases. This work highlights an electrophilicity-based strategy that allows finding more active Nrf2-dependent neuroprotectors than natural piperlongumine (PL). Electrophilic modification was applied on both the exocylic and endocyclic Michael acceptors of PL, which includes placement of an electron-withdrawing trifluoromethyl group on its aromatic ring in the ortho , meta , or para position to the exocyclic olefin, and further introduction of an electron-withdrawing α-chlorine on its lactam ring. From a panel of PL analogs, we identified PLCl-4CF 3 , characterized by the presence of p -trifluoromethyl group and α-chlorine, to be significantly superior to the parent PL in protecting PC12 cells from oxidative damage induced by 6-hydroxydopamine hydrochloride. Mechanistic studies reveal that the increased electrophilicity of PLCl-4CF 3 in its two Michael acceptors allows its ability to covalently modify Cys-151 at Keap1, facilitating inhibition against Nrf2 ubiquitination, translocation of Nrf2 into the nucleus, induction of phase 2 enzymes and final protection of PC12 cells from oxidative damage. [Display omitted] • Highlighting an electrophilicity-based strategy for designing Nrf2-dependent neuroprotectors. • Applying the designed piperlongumine analogs to illustrate the practical utility of this strategy. • Identifying PLCl-CF 3 as a promising lead molecule. • Rationalizing Nrf2-dependent neuroprotective mechanisms of PLCl-CF 3. [ABSTRACT FROM AUTHOR]

Si- and Ge-doped imidazolium has been designed to analyze their stability, reactivity, and aromaticity. The first principle calculation on twelve different systems reveals their superacid nature. Gibbs's free energies of deprotonation are found to be greater than 300 kcal/mol. The stability and local reactivity have been analyzed in the light of several conceptual density functional theory-based reactivity descriptors like hardness, electrophilicity, philicity, etc. Nucleus-independent chemical shift (NICS) values support their aromatic nature. The calculation of dual descriptors and multiphilic descriptors lend additional support in terms of nucleophilic and electrophilic regions inside the molecules. [ABSTRACT FROM AUTHOR]

The work describes synthesis of a bioactive molecule 2-(4-fluorophenyl)-4-(4-(4-methoxyphenyl)-5-(3-nitrophenyl)-4H-1, 2, 4-triazol-3-yl)quinoline. The characterization has been done with the help of various spectroscopic techniques followed by in-silico studies including various structural parameters viz. electrostatic potential, electrophilicity (ω), chemical potential (μ), chemical hardness (η), thermodynamic properties at various temperatures, Natural bond orbital (NBO), Non-linear optical (NLO), electric dipole moment, polarizability and first static hyperpolarizability. Reactivity descriptors were also investigated to find out the sites liable for electrophilic and nucleophilic attack. The compound was also bio-evaluated for its antimicrobial and antioxidant activity. It showed significant activity against S. typhi and a positive antioxidant activity shown by reduction in color with percentage inhibition of 89%. [ABSTRACT FROM AUTHOR]

Kinetics and mechanism of the reactions of methyl diazoacetate, dimethyl diazomalonate, 4‐nitrophenyldiazomethane, and diphenyldiazomethane with sulfonium ylides and enamines were investigated by UV‐Vis and NMR spectroscopy. Ordinary alkenes undergo 1,3‐dipolar cycloadditions with these diazo compounds. In contrast, sulfonium ylides and enamines attack at the terminal nitrogen of the diazo alkanes to give zwitterions, which undergo various subsequent reactions. As only one new bond is formed in the rate‐determining step of these reactions, the correlation lg k2(20 °C)=sN(N+E) could be used to determine the one‐bond electrophilicities E of the diazo compounds from the measured second‐order rate constants and the known reactivity indices N and sN of the sulfonium ylides and enamines. The resulting electrophilicity parameters (−21

Purpurin is a major anthraquinone present in the roots of Rubia cordifolia (madder). Purpurin is known to activate Nrf2 (Nuclear transcription factor erythroid 2-related factor 2) EpRE (electrophile responsive element) mediated gene expression as a potential beneficial effect. This study aimed to elucidate the balance between the electrophilicity or pro-oxidant activity of purpurin underlying the Nrf2 induction. For this, Nrf2 activation with modified intracellular glutathione (GSH) levels was measured in an Nrf2 CALUX reporter gene assay. In addition, both cell-free and intracellular ROS formation of purpurin with modified (intracellular) GSH levels at different pH were quantified using the DCF-DA assay. GSH adduct formation was evaluated by UPLC and LC-TOF-MS analysis. GSH and GSSG levels following purpurin incubations were quantified by LC-MS/MS. We show that Nrf2 induction by purpurin was significantly increased in cells with buthionine sulfoximine depleted GSH levels, while Nrf2 induction was decreased upon incubation of the cells with N-acetylcysteine being a precursor of GSH. In cell-free incubations, ROS formation increased with increasing pH pointing at a role for the deprotonated form of purpurin. Upon incubations of purpurin with GSH at physiological pH, GSH adduct formation appeared negligible (

• Dimer mechanism has been suggested to describe the reactions of three diethyl 4-X-substituted benzylidenemalonates (X = N (CH 3) 2 , OCH 3 and CH 3) with three cyclic secondary amines (morpholine, piperidine and pyrrolidine) in acetonitrile at 20 °C. • Three equilibrium constant K values of these amine dimers have been predicted according to the log k 1 K vs. s N (E + N) correlation (Eq. I) demonstrated in this work. log k 1 K (20 °C) = s N (E + N) + log K (I). • The expansion of the applicability of Mayr's equation (II) to these types of processes further demonstrates the generality of this relationship. log k (20 °C) = s N (E + N) (II). We report on a kinetic study for the nucleophilic addition reactions of diethyl 4-X-substituted benzylidenemalonates 1a-c (X = N (CH 3) 2 , OCH 3 and CH 3) with N-nucleophiles, such as morpholine 2a , piperidine 2b and pyrrolidine 2c by UV–vis spectroscopy in acetonitrile solution at 20 °C. The Hammett plots demonstrate much better linear correlations with σ p + constants than with σ p constants. These results are best interpreted in terms of ground state stabilization through resonance interactions between the electron-donating substituent and the CO 2 Et group. The effect of amine basicity on the reaction rate was examined quantitatively, leading to linear correlations with high β nuc values in the 0.82–0.93 range. The origin of the abnormally high β nuc values was interpreted in terms of dimer mechanism. Finally, with the help of our new proposed linear free energy relationship log k 1 K (20 °C) = s N (E + N) + log K, the stability of the dimer amines (K) have been evaluated from the measured apparent second-order rate constant (k 1 K) and the previously reported E, N and s N parameters of the employed electrophiles 1a-c and nucleophiles 2a-c. Additionally, a complementary theoretical study utilizing Density Functional Theory (DFT) with the B3LYP/6-311g(d,p) method was conducted in acetonitrile. An attempt is made to establish the correlation between equilibrium constant and stabilization energy the studied systems. Apparent second-order rate constants (k 1 K) for three cyclic secondary amines (morpholine, piperidine and pyrrolidine) addition to three diethyl 4-X-substituted benzylidenemalonates (X = N (CH 3) 2 , OCH 3 and CH 3) in acetonitrile at 20 °C were determined. Dimer mechanism was proposed. The new correlation analysis (log k 1 K vs. s N (N + E)) leads to the equilibrium constant K values of the three amine dimers. [Display omitted] [ABSTRACT FROM AUTHOR]

The removal of a ternary mixture of cationic dyes, Basic Blue 41 (BB41), Safranin (SAF), and Basic Yellow 28 (BY28) onto Bombax buonopozense bark as a new eco-friendly adsorbent was studied experimentally and theoretically in single as in ternary system, to explore the removal efficiency of the complex mixture and the increase in the number of species in wastewater subject of removal efficiency. Several parameters like pH, adsorbent amount, and concentration effect are studied experimentally to investigate the variation of the removal efficiency of dyes in single and ternary systems. The tested adsorbent was characterized by Fourier transform infrared (FT-IR), scanning electron microscopy (SEM), and dispersive X-ray spectroscopy (EDX). Basic Blue 41 and Safranin shows a little decrease in removal efficiency between single and ternary system contrary to Basic Yellow 28, and the removal efficiency decreases from 79 to 34%, due to the competition of dyes on the active sites. The problem of interference between spectra of dyes is solved using derivative spectrometry. The adsorption of the three dyes in a single and ternary system follows the pseudo-second-order model, and Langmuir is the best model to describe the adsorption process in both systems. The theoretical study of adsorption of the ternary mixture of cationic dyes onto Bombax buonopozense adsorbent with a negatively charged surface shows that BB41 dye is more electrophilic than Safranin, and they are more electrophilic than BY28. The electrophilic power of the dye has a direct influence on the removal efficiency in the ternary system. The theoretical results are in good accordance with the experimental data reported. [ABSTRACT FROM AUTHOR]

In this theoretical research, we have investigated the substituent effect of singlet (s) and triplet (t) rNHGes with the fused various aromatic rings, at (U)B3LYP/AUG‐cc‐pVTZ and (U)M06‐2X/AUG‐cc‐pVTZ. All singlet and triplet rNHGes appear as minima and every singlet germylene displays more thermodynamic stability and more kinetic stability than its corresponding triplet state. Regarding to the relationship among germylenic center (—:GeC— moiety) and the substituted NH, PH, O, and S—heteroatoms, the order of thermodynamic stability based on singlet (s)–triplet (t) energy difference (ΔΕs‐t) and kinetic stability based on band gap (ΔΕHOMO‐LUMO) for the fused rings is ortho‐pyrrole > furan > thiophene > benzene > phosphole in a "zigzag" arrangement. Except for phosphole, every ortho‐heterocycle ring in a "zigzag" arrangement stabilizes rNHGe more than para‐heterocycle ring in a "chair" arrangement. Every triplet rNHGe shows lower frequency, lower polarity, higher nucleophilicity, lower electrophilicity and lower chemical hardness than the corresponding singlet rNHGe. The resonance effect and aromaticity character of the scrutinized rNHGes appears considerably dependent on the electronegativity, size, and topology of the substituted heteroatoms in the fused rings. [ABSTRACT FROM AUTHOR]

We have designed new hydroborane fullerene-based pincer ligands of BH-(NCH2PR2)2C60, R = H, CH3, tBu and Ph, and their metal complexes. It is found that the substitution of CH3 and tBu for hydrogens of PH2 in flanking arms of BH-(NCH2PH2)2C60 significantly increases the electrophilicity of the considered fullerene-based pincer ligands. The pincer-ligated metal complexes are obtained by the addition of transition metals to the pincer bites. Based on natural bonding orbital analysis (NBO), stability of the considered complexes can be attributed to competition of electron density from the donor moieties (LP orbitals of phosphorous atoms in flanking arms and LP of transition metals) to the acceptor moieties (the n* orbitals of transition metals and empty orbitals of borons). [ABSTRACT FROM AUTHOR]

A kinetic study of the nucleophilic addition reactions of 3-cyanomethylidene-2-oxindoline derivatives with cyclic amines (namely: piperidine, morpholine and pyrrolidine) in MeCN solution at 20 °C is reported. The second-order rate constants showed of this process fit nicely the Brönsted equation log k1 = βnuc pKa + C, allowing the determination of the βnuc parameter in the range of 0.63

Comprehensive Summary: N‐Heterocyclic nitrogen Lewis acids are important in synthetic chemistry. Stable cyclic (amino)(aryl)nitrenium cations, cyc‐1+—cyc‐3+, were synthesized by chemical oxidation of aryl azo compounds with different substituents, iPr, H and I, at the para positions of the phenyl group. The excited triplet states of cyc‐1+—cyc‐3+ abstract H‐atoms step by step to generate radical intermediates cyc‐1H•+—cyc‐3H•+ traced by EPR spectroscopy and products cyc‐1H2+—cyc‐3H2+ characterized by single crystal X‐ray diffraction. The Lewis acidity of species cyc‐1+—cyc‐3+ are remote substituent‐dependent. Cyc‐2+—cyc‐3+ have much higher acidity than those previously reported congeners based on energies of LUMOs. The electrophilicity enables them to form Lewis adducts with neutral Lewis base Me3P, and to gain one‐electron to produce neutral radicals cyc‐1•—cyc‐3•. [ABSTRACT FROM AUTHOR]

Highly regioselective synthesis of 12 new dispiroheterocycles containing aurone scaffold was reported via a three-component 1,3-dipolar cycloaddition reaction of azomethine ylide and (Z)-2-benzylidene-6-methoxybenzofuran-3(2H)-one derivatives in excellent yields (60–94%). The structures of all the desired products were fully confirmed by 1H NMR, 13C NMR, and FT-IR spectral data and CHN elemental analysis. In the second part of the paper, the 1,3-dipolar cycloaddition reaction between N-(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)-N-methylmethanideaminium II as a 1,3-dipole and 2-benzylidene-6-methoxybenzofuran-3(2H)-one III as a dipolarophile was studied theoretically using density functional theory (DFT) at the B3LYP/6–31 + + G(d, p) computational level to shed light on the regioselective and mechanistic aspects. Two possible routes for the reaction were considered, and the regioselectivity was also studied. The DFT results showed that the high regioselectivity is in complete agreement with the experimental results. [ABSTRACT FROM AUTHOR]

Recent reports indicate the ubiquitous prevalence of hydropersulfides (RSSH) in mammalian systems. The biological utility of these and related species is currently a matter of significant speculation. The function, lifetime and fate of hydropersulfides will be assuredly based on their chemical properties and reactivity. Thus, to serve as the basis for further mechanistic studies regarding hydropersulfide biology, some of the basic chemical properties/reactivity of hydropersulfides was studied. The nucleophilicity, electrophilicity and redox properties of hydropersulfides were examined under biological conditions. These studies indicate that hydropersulfides can be nucleophilic or electrophilic, depending on the pH (i.e. the protonation state) and can act as good one- and two-electron reductants. These diverse chemical properties in a single species make hydropersulfides chemically distinct from other, well-known sulfur containing biological species, giving them unique and potentially important biological function.

The kinetics of the coupling of 2‐bromo‐3,5‐dinitrothiophene 1 with various anilines 2a–f were studied in CH3CN at 20°C. The derived second‐order rate constants of anilines possessing an electron‐withdrawing group (e.g., 2d–f) were employed to determine the electrophilicity parameter E of the thiophene 1 according to the correlation equation log k20°C = sN (E + N), where N and sN are nucleophile‐specific parameters. Nonlinear Brønsted and Hammett relationships are discussed, and it is shown that the reactions for donor anilines 2a–d proceed through a single‐electron transfer mechanism. Further support for this assumption was given by the observation that the nucleophilicity parameters N and E° values of oxidation potential constants are linearly related in a direct relationship with a correlation parameter of R2 = 0.9914. The effect of aniline nucleophilicity on reactivity was examined quantitatively on the basis of kinetic measurements, leading to a nonlinear relationship of log (k20°C) with nucleophilicity parameters (N). It is suggested that the observed nonlinear Mayr correlation can be effectively explored to evaluate the nucleophilicity parameters N of four‐substituted aniline radical cations XC6H4NH2+• (X = OH, OMe, Me) and studying their reactivity patterns. On the other hand, it is confirmed that the N values of HOC6H4NH2+• (15.60), MeOC6H4NH2+• (15.23) and MeC6H4NH2+• (14.19) thus obtained can be used to predict the second‐order rate constants for their reactions with N1‐methyl‐4‐nitro‐2,1,3 benzothiadiazolium tetrafluoroborate of known electrophilicity E. This study was one of the first that employed the Mayr approach for determining nucleophilicity parameters of radical cations. [ABSTRACT FROM AUTHOR]

In this theoretical survey, we compared and contrasted the substituent influences on stability, aromaticity, band gap, atomic charge distribution, and reactivity of 54 singlet and triplet fused Hammick germylenes derived from germabenzopyridine-4-ylidene as well as the synthesized five- and sixmembered ones by Herrmann and Driess, respectively. Investigations show (1) the lowest and the highest singlet-triplet energy difference (ΔΕs-t) is demonstrated by fusion of two phosphole rings and two furan rings in orthopositions (35.6 and 253.6 kJ/mol, respectively) compared with those of the synthesized germylenes (208.8 and 179.9 kJ/mol, respectively). (2) Whereas fusion of benzene, pyridine, phosphinine, and phosphole rings thermodynamically destabilizes the corresponding germylenes, fusion of pyrrole, furan, and thiophene rings stabilizes the corresponding germylenes. (3) The tendency of substituent influences in number and size of rings is arranged by two fivemembered rings > one five-membered rings > one six-membered rings > two six-membered rings. (4) While pyrrole, furan, and thiophene rings kinetically stabilize the corresponding germylenes, other rings destabilize their germylenes with respect to germapyridine-4-ylidene and the isolated germylene's Driess. (5) All singlet Hammick germylenes reveal lower nucleophilicity and softness, also higher electrophilicity, chemical potential, and global hardness than their scrutinized triplet states. (6) We are waiting for experimental testing and verifications to fuse heterocyclic rings to the germapyridine-4-ylidene's plane in a favorable spatial position to act not only as π-electron giver but also σ-electron receiver. [ABSTRACT FROM AUTHOR]

We compared and contrasted the ΔΕs-t, band gap (ΔΕHOMO-LUMO), aromaticity, charge distribution, and reactivity of singlet (s) and triplet (t) benzopyridine-4-ylidene as the fused remote N-heterocyclic carbene (frNHC) and frNHSis with different fused aromatic rings, at (U)B3LYP/AUG-cc-pVTZ and (U)M06-2X/AUG-cc-pVTZ levels of theory. In this investigation, we found (1) all s and t divalent states appear as minimum structures, for having no negative force constant. Nonetheless, only singlets present more thermodynamic stability than their triplet analogous; (2) the trend of ΔΕs-t in kcal/mol is ortho-pyrrole (52.94) > ortho-furan (51.84) > ortho-thiophene (50.38) > para-furan (49.36) > para-pyrrole (49.00) > para-phosphole (48.67) ≥ para-thiophene (48.64) > benzene (44.33) > ortho-phosphole frNHSi (27.50), while ΔΕs-t of frNHC is 15.65 kcal/mol; (3) apart from phosphole frNHSis, the order of ΔΕs-t in a "ortho position or zigzag array" about 1.8–4.0 kcal/mol is more than that of in a "para position or chair array"; (4) the highest ΔΕHOMO-LUMO is demonstrated by ortho-pyrrole frNHSi (95.65 kcal/mol) while the lowest ΔΕHOMO-LUMO is verified by the reference frNHC (63.44 kcal/mol); (5) in contradiction of frNHC, all singlet frNHSis reveal higher band gap and lower global reactivity than their triplet congeners; (6) charge distribution along with MEP maps indicate differentially electronic cloud in middle of rings frNHSis vs. frNHC; (7) we anticipate higher nucleophilicity and lower electrophilicity of triplet frNHSis than singlet congeners, will make them worthy of synthetic surveys. [ABSTRACT FROM AUTHOR]

[Display omitted] • The partition coefficient (Log P) is proposed to be evaluated using global CDFT electronic descriptors. • The model's performance has been evaluated at the GFN1-xTB level of theory. • Results exhibit significant correlation and robust statistics for aromatic and non-aromatic compounds. The partition coefficient (Log P) is a fundamental parameter in medicinal chemistry, pharmacology, and environmental science, indicating the equilibrium distribution of a compound between water (aqueous phase) and an organic solvent (lipophilic phase, typically octanol). This coefficient reflects a molecule's affinity for water (hydrophilicity) or fats (lipophilicity), which is crucial for drug design and environmental assessments. Leveraging Conceptual Density Functional Theory (CDFT), we introduce an electronic analogue to Log P. Our analysis across diverse molecular families demonstrates strong correlations between it and Log P, highlighting its efficacy as a theoretical descriptor. The advent of the electronic partition coefficient, enriched with physical–chemical insights, is set to enhance the prediction, and understanding of partition coefficients and solubility. [ABSTRACT FROM AUTHOR]