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The pharmaceutical proprieties of the 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid compound have been studied and the relevant drug design has been considered. The investigated organic compound with formula (2,6-(CH3)C4H10N2)2(C2O4)2·H2C2O4 (2DPOA) has been synthesized by slow evaporation technique at room temperature of a molar ratio 3:2 mix of oxalic acid and 2,6-dimethylpiperazine. Then 2DPOA has been characterized by IR, 13C NMR, UV–visible and the DFT calculation at the B3LYP level of theory has been made. The molecular structure and parameters (bond angles and lengths) of the molecule have been optimized using the Gaussian 09 software and compared with the XRD data. The atoms-in-molecules (AIM), electron localization function (ELF), and localized orbital locator (LOL) methods have been utilized to determine the types and nature of noncovalent interactions present within the 2DPOA molecule. These methods offer insights into the characteristics and behavior of these interactions. Furthermore, the presence of these interactions has been confirmed through the Hirshfeld Surface (HS) and reduced density gradient (RDG) analysis. The NBO analysis is employed to assess the charge exchange occurring within the studied compound. The molecular reactive sites have been examined using the molecular potential surface and Mulliken atomic charges. The energy gap between HOMO–LUMO and chemical properties of 2DPOA have been determined within the frontier molecular orbital theory. The UV–Vis spectrum of the 2DPOA molecule has been recorded and examined. The calculated and experimental infrared absorption and nuclear magnetic resonance spectra of 2DPOA molecule have been investigated. Finally, the molecular docking simulation has been used to find novel inhibitors and drugs for the cancer and epilepsy disease treatment. [ABSTRACT FROM AUTHOR]

In this study, a novel hybrid organic-inorganic compound, 4-(ammoniummethyl)pyridinium tetracholoraobaltate(II) monohydrate, with non-centrosymmetric properties have been synthesized and characterized by several techniques of powder and single-crystal X-ray diffraction, infrared IR and UV–Visible spectroscopies, and calorimetric (DSC) and the thermogravimetric (TG) analysis. The crystallization of this hybrid compound was found in a monoclinic system with a P21 space group. Additionally, the optimized structures of cation, anion and compound by using hybrid B3LYP method with 6-311++G(d,p) and 6-31+G(d) basis sets shown good correlations with the experimental data and the complete vibrational assignments and force constants are reported for three species. The surface morphology and the micrographs were checked by the scanning electron microscopy (SEM). The UV–Visible absorption spectrum has been used to study the optical properties and the energy gap of our compound. Hirshfeld surface (HS) analysis associated matched up with 2D fingerprint plots were used to confirm the existence of intermolecular and non-covalent interactions in the compound and confirmed by several topological approaches: Quantum Theory of Atom-in-Molecules (QTAIM), reduced density gradient (RDG) and molecular electrostatic potential surface (MEP). The frontier molecular orbitals HOMO and LUMO have been investigated for chemical reactivity and kinetic stability. [ABSTRACT FROM AUTHOR]

The stoichiometric ratio 2:1 mix of 1-phenylpiperazine and oxalic acid dihydrate followed by slow evaporation results in a new material, bis(4-phenylpiperazin-1-ium) oxalate dihydrate, with the general chemical formula (C10H15N2)2(C2O4).2H2O, indicated by PPOXH. The title compound's asymmetric unit and three-dimensional network have been determined by single crystal X-ray diffraction. Intermolecular O-H...O, N-H...O and C-H...O hydrogen bonding assist in maintaining and stabilization of the crystal structure of this new compound. Hirshfeld surface analysis and two-dimensional fingerprints have been performed to quantify the non-covalent interactions in the PPOXH structure. The vibrational modes of the different characteristic groups of the title chemical were identified using infrared spectrum analysis. The thermal characterization of this product was studied by a coupled TG/DTA analysis. The ultraviolet-visible absorption spectrum has been used to study the optical properties and the energy gap of this compound. DFT calculations were employed to evaluate the composition and properties of PPOXH. The analysis of HOMO-LUMO frontier orbitals analysis allows us to understand the chemical reactivity of this supramolecular compound and to determine the electrophilic and nucleophilic sites responsible for electron transfer. Topological analysis (AIM), reduced density gradient (RDG), molecular electrostatic potential surface (MEPS) and Mulliken population were analyzed to evaluate the types of non-covalent interactions, localization of electrons in space, atomic charges and molecular polarity in depth. [ABSTRACT FROM AUTHOR]

A novel organic-inorganic hybrid compound, trans -2,5-dimethylpiperazine-1,4-diium pentachlorobismuthate(III), [C 6 H 16 N 2 ]BiCl 5 , was synthesized and its structure determined by means of single crystal X-ray diffraction studies. It crystallizes in the monoclinic space group C2/c, with the following parameters: a = 15.365(5), b = 12.634(3), c = 8.313(3) Å, β = 120.59(3)°, Z = 4 and V = 1389.1(7) Å 3 . Its crystal structure consists of [BiCl 5 ] 2− anions surrounded by [C 6 H 16 N 2 ] 2+ cations. Complex hydrogen bonding interactions between [BiCl 5 ] 2− and organic cations through N(C)–H … Cl hydrogen bonds to form a three-dimensional network. The crystal packing is stabilized by Cl … Cl interactions. The structure reveals that the piperazine ring is in a chair conformation. The vibrational spectrum has been measured at room temperature by FT-infrared spectroscopy (4000–400 cm −1 ) on polycrystalline samples. The number of the NMR components in the 13 C CP-MAS NMR spectrum proves the presence of three crystallographically independent carbons as revealed by X-ray structure determination. Investigation of antioxidant activity of compound was carried out by 1,1-diphenyl-2-picrylhydrazyl (DPPH), hydroxyl radical, Ferric Reducing Power (FRP) and Ferrous ion chelating (FIC) methods. The synthesized compound exhibited significant antioxidant activities. [ABSTRACT FROM AUTHOR]

A new salt Bis(o-xylylenediammonium) tetrachloride monohydrate, denoted by OXDACl, produces a novel organic–inorganic compound with centrosymmetric property, prepared by slow evaporation technique in an aqueous solution. This one has been assumed a pattern in the orthorhombic Pnma space group, and the following crystallographic parameters obtained are a = 9.0677(9) Å, b = 24.282 (2) Å, c = 9.4726 (8) Å, V = 2085.7 (3)Å3 and Z = 4, at 150 K. It is investigated by X-ray diffraction, fluorescence, infrared, and UV–visible spectroscopy. The crystal wrap is endorsed by the O–H···Cl, N–H···Cl hydrogen bond interactions among the organic network and the inorganic one, which stabilize the crystal packing. Besides to get a perception into the attitude of these interconnections, Hirshfeld surfaces analysis have been scrutinized. Computational calculations were performed, employing density functional theory (DFT), and were made by comparison with the experimentally determined structure to examine the molecular structure with geometrical optimization, vibrational, and topological parameters of OXDACl by B3LYP/6–311 + + G(d,p) basis. [ABSTRACT FROM AUTHOR]

• (C 8 H 12 N)ClO 4 compound was synthesized. • Hirshfeld analysis confirmed the presence of intermolecular interactions. • The Quantum Chemical calculations were performed using DFT theory. • Potent antimicrobial efficacy was shown against two pathogenic microbes. A new organic inorganic hybrid (C 8 H 12 N)ClO 4 has been synthesized and characterized by spectroscopic (FT-IR,13C NMR and UV-Visible) and single crystal X-ray studies. These properties of 2-methylbenzylammonium perchlorate were also evaluated by DFT method. The title compound crystallized in the monoclinic space group P2 1 /c at room temperature by slow evaporation with the following parameters a = 6.8894 (5) Å, b = 4.9146 (4) Å, c = 29.6565 (18) Å, β = 96.006 °, Z = 4 and V = 998.62(12) Å3. The crystal packing is determined by N–H...O, C–H...O hydrogen bonds and C–H...π interactions. The intermolecular interactions in the crystal structure were quantified and analyzed using Hirshfeld surface analysis. In addition the vibrational assignments, chemical shifts and geometrical parameters (bond lengths, bond angles, torsion angles) of the compound were calculated and found in good agreement with experimental results as well as the 13C NMR spectra are in agreement with the X-ray structure. Furthermore, the optical properties of the synthesized compound were investigated by UV-Vis and luminescence spectroscopy. Molecular electronic potential (MEP) has been calculated by the DFT calculation method. Reduced density gradient (RDG) and atoms in molecules (AIM) studies have also been performed to investigate the nature and strength of hydrogen bonding interactions. Also the HOMO and LUMO analysis have been used to confirm the experimental energy band gap of the compound. Finally, the biological activities of the new compound against four bacteria are also tested showing promising antimicrobial activity. [ABSTRACT FROM AUTHOR]

The new non-centrosymmetric inorganic-organic hybrid material tetrakis(2,6-dimethylpiperazine-1,4-diium) tetrakis(sulfate) dihydrate (DMPS) has been prepared and crystallized in the non-centrosymmetric space group Cc of the monoclinic system with the crystallographic parameters: a = 25.044 (4) Å, b = 12.1046 (18) Å, c = 14.075 (2) Å, β = 107.289 (5) °, V = 4074.0 (10) Å 3 and Z = 4. The tetrahedron (S(1)O 4 2− ) and (S(4)O 4 2− ) anions are connected to water molecules forming as infinite chains type C 4 4 (12) along the c-axis in y = ¼ and ¾. The 2,6-dimethylpiperazine-1,4-diium cations are correlated to the inorganic part by means of N H⋯O and C H⋯O hydrogen bonds. The diprotonated piperazine ring endorses a chair conformation, with the methyl groups placing in an equatorial site. Intermolecular contacts in the crystal structure were computed by Hirshfeld surface examination. Infrared spectrum proves the presence of the functional groups in the synthesised salt and different coordination modes are observed in the sulfate groups. Optical propriety affirms a noteworthy band gap energy signifying steadiness of the title compound. Furthermore, the polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. Subsequently, theoretical calculations indicate that first order hyperpolarizability is 13 times greater than urea. Moreover, the thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase. Additionally, two neutral, one anionic and the hydrated species experimentally observed by X-ray diffraction were identified in the vibrational infrared spectrum of DMPS combining the experimental spectrum with the corresponding predicted by using DFT calculations and the scaled quantum mechanical force field (SQMFF) procedure. [ABSTRACT FROM AUTHOR]

• The molecular structure in the gas, water, and DMSO has been studied using the DFT/B3LYP/6-311++G(d,p). • The effect of a solvent on the electronic proprieties (FMOs and MEPS) has been investigated. • The weak interactions in the 1EPBHcompound have been established by different methods (AIM, ELF, LOL, etc.). • The FT-IR, RMN, and UV–visible studies and molecular docking have been found and analyzed. We report in this study the influence of green solvents (water and DMSO) effect in structural parameters, frontier molecular orbital's (FMO's) and molecular electrostatic potential surface analysis (MEPS) of 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) (1EPBH) compound by means of DFT method. The compound has been examined by signal-crystal X-ray diffraction (XRD), infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy. The theoretical calculations were carried out by density functional theory (DFT) method by using B3LYP/6-311++G(d,p) as the basis set. The Atom Centered Density Matrix propagation (ADMP) dynamic approach has been used. Based on the density functional theory calculation, a series of studies have been carried out to determine the noncovalent interactions in the 1EPBH compound. The types and strengths of interactions between hydrogen bonds have been established using the atoms in molecule method (AIM), electron localization function (ELF) and localization orbital locator (LOL). The average local ionization energy (ALIE) study has been carried out. The Hirsfeld surface analysis has been employed to examine the nature of intermolecular contacts in the crystal structure. The strong and weak attractive, repulsive, and van der Waals interactions in the 1EPBH molecule have been determined by the reduced density gradient method (RDG). The natural bonding orbital (NBO) and the Mulliken charges have been computed for the investigated molecule with the density functional theory. The 13C and 1H nuclear magnetic resonance has been applied to confirm the molecular structure. Fourier-transform (IR) and ultraviolet–visible spectra (UV–visible) of the 1EPBH compound has been recorded in the ranges of 4000–500 cm−1 and 250–400 nm, respectively. Finally, the biological activities of 1-Ethylpiperazine-1,4-diium bis(hydrogenoxalate) have been examined. It is shown that the investigated compound (chosen as a ligand) can serve as an important epilepsy and cancer inhibitor. [ABSTRACT FROM AUTHOR]

• Novel 3-methylbenzylammonium trioxonitrate compound was synthesized at room temperature. • Optimized geometry and vibrational studies were computed by using B3LYP/6-311++G(d,p) theory. • The atomic arrangement of the synthesized compound shows two-dimensional network. • Determination of band gap energy using the energy difference between HOMO and LUMO (Eg = 5.34 eV). This paper shall address the synthesis and characterization of the novel non-centrosymmetric inorganic-organic hybrid material 3 - m ethyl b enzyl a mmonium n itrate with general chemical formula C 8 H 12 N(NO 3) (3MBAN), this compound has been synthesized via slow evaporation method at room temperature and it is structurally characterized by single-crystal X-ray diffraction, crystallized to the monoclinic system with space group Cc and the following parameters 7.574(3), 29.494(10), 5.1894(15), β = 128.669(11)°, Z = 4, V = 905.1(5) Å3 at 150 K and its crystal structure was determined and refined down to R = 0.057 and wR = 0.140. The monoprotonated 3- m ethyl b enzyl a mmonium cations are linked to the trigonal (NO 3 −) anions by multiple bifurcated N—H...(O,O) and weak C—H...O hydrogen bonds forming R 4 4(12) and R 3 2(6) motifs. The paper discusses also quantitatively the intermolecular interactions using the Hirshfeld surfaces (HS) associated with 2D fingerprint plots. The optimized molecular structure and the vibrational spectra were calculated by the density functional theory (DFT) method using the B3LYP function. Good consistency is found between the calculated results and the experimental structure; IR spectra confirmed the presence of the principal bands assigned to the internal modes of the organic cation and nitrate anion. Topological approaches such as reduced density gradient (RDG), atoms in molecules (AIM), electron localization function (ELF), endorse the occurrence of intermolecular hydrogen bonds that are responsible for the stabilization of the title compound leading to high nonlinear optical (NLO) activity. The analyses of HOMO and LUMO have been used to explain the charge transfer within the molecule. The thermal analysis of the title compound indicates its melting at 395 K follows a rapid decomposition appearing around 495 K. Finally Optical absorption reveals an important band gap energy indicating stability of the title compound. [ABSTRACT FROM AUTHOR]

The crystal structure of a novel compound (C 8 H 14 N 2) 2 [CdCl 6 ] denoted (MXDCdCl 6) is discussed based on single crystal X-ray diffraction. This compound crystallizes in the triclinic system, with the space group P 1 ¯ and the lattice parameters obtained are a = 7.5482(8)Å, b = 8.495(1)Å, c = 10.4656(12) Å, α = 101.649(3)°, β = 100.006(3)°, γ = 112.971(3)°, V = 580.92(11) Å3 and Z = 1. The compound is built up from inorganic layers formed by CdCl 6 4− anions and ammonium groups. The organic entities are located between these layers, and are linked to the anions through N–H⋯Cl and C–H⋯Cl hydrogen bonds generating a three-dimensional network, which stabilizes the crystal packing. The surface mapped over the d norm support the X-ray structural analysis and highlights the hydrogen bonds as the main intermolecular contacts. An infrared spectrum was registered to reveal the vibrational modes of the various characteristic groups of the title compound. Optical property asserts a noteworthy band gap energy stating the stability of the resulting structure. The non-covalent interactions were studied through AIM and RDG analysis. Subsequently, DFT and TD-DFT calculations were carried out to study the molecular structure, vibrational and electronic properties of the investigated molecule. In silico investigation was performed via molecular docking analysis to explore the anticipated antibacterial activity possessed in the title compound. Image 1 • Novel Cd(II) complex compound, MXDCdCl 6 , was synthesized. • Optimized geometry and vibrational spectra were computed using DFT method. • MXDCdCl 6 was characterized by single crystal DRX and IR analyses. • Charge transfer interactions were analyzed by AIM, RDG and HS analysis. • Molecular docking studies confirmed the inhibitory activity of MXDCdCl 6. [ABSTRACT FROM AUTHOR]

In this work, the organic material4-Phenylpiperazine-1-ium dihydrogen phosphate (4PPHP)has been characterized by 13C and 31P nuclear magnetic resonance (NMR) spectra, UV–visible and infrared spectroscopy. Structural, electronic, topological and vibrational properties were predicted for this compound by using quantum chemical calculations via the density functional theory. The molecular geometry of 4PPHP was optimized by Becke's three parameter hybrid functional with Lee-Yang-Parr correlation functional LYP (B3LYP) theory with the 6–311++G** basis set. Intermolecular interactions were analyzed by the reduced density gradient (RDG), natural bond orbital (NBO) and topological AIM approaches. The NBO analysis was carried out to provide information about the delocalization of charge and energy density of atoms. The chemical structure of the molecule was elucidated by the electron localization function (ELF) analysis. Besides, the intermolecular interactions of crystal of 4PPHP were analyzed using fingerprint plots of Hirshfeld surface. Nonlinear optical properties for 4PPHPwere predicted. The electronic properties (HOMO and LUMO) were computed. The local reactivity analyses (Fukui functions, electrophilicity indices, among others ...) were evaluated to identify the reactive sites. The nucleophilic and electrophilic sites were identified by using the molecular electrostatic potential and the Fukui's functions. The strong band observed in the IR spectrum at 2493 cm−1, assigned to O 33 –H 26 stretching mode of H 2 PO 4 group, clearly supports the formation of an H bond between the H 2 PO 4 and NH groups. The complete vibrational assignments of 96 vibrations modes expected for 4PPHP were reported together with the harmonic force constants. In addition, the biological activities of 4PPHP wereinvestigated by using molecular docking analysis. These studies show that4PPHP could have a great effect in the treatment of Parkinson and schizophrenia diseases. Image 1 • A detailed study on the DFT has been performed for the new hybrid material (4PPHP). • The optimized geometry of 4PPHP was determined by using B3LYP/6–311++G** theory. • The weak interactions were studied by AIM, RDG, NBO and HS analysis. • The local reactivity analysis are evaluated to determine the reactive sites. • Docking calculation were conducted using iGEMDOCK program. [ABSTRACT FROM AUTHOR]

In this work, the new organic-inorganic hybrid material 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate) (1-PPHS) have been investigated. Experimental and theoretical studies of 1-PPHS are presented. The IR spectrum has been recorded in the regions 4000-400 cm−1. Optimized geometry, molecular properties, electronic structure and Vibrational spectra of 1-PPHS were calculated using B3LYP functional at 6–311++G(d,p) level of theory. The predicted geometrical parameters show very good correlations with the corresponding experimental ones. The complete vibrational assignments of expected 114 vibration modes for 1-PPHS were performed considering monodentate coordinations and C 2V symmetries for both HSO 4 groups. The harmonic force field and the scaled force constants for 1-PPHS at the same level of theory were also reported. The electronic absorption spectrum of the studied molecule was evaluated in the gas and solvent phase. Analysis of MEP has been done which recognizes electrophilic and nucleophilic sites. In the subject to understand the chemical reactivity and kinetic stability of the molecule, Frontiers Molecular Orbitals, electronic absorption wavelengths were investigated with molecular modeling methods. Intermolecular interactions were analyzed by Natural Bond Orbital NBO and topological AIM approaches and, also, these two studies clearly support the monodentate coordinations of both HSO 4 groups by means of N–H⋯O–S interactions. The reduced density gradient (RDG) is also determined to study the different interactions within molecular structures. The characteristics of intermolecular interactions are analyzed using Fingerprint plots of Hirshfeld surface. Thermal stability of 1-PPHS is determined by thermogravimetric analyzes DTA and TG. Finally, inhibitor characteristics on Phosphodiesterase 10 A (PDE10) on human Monoamine oxidase B (MAOB) enzymes of determined stable compound of 1-PPHS were investigated via molecular docking using iGEMDOCK program. Image 1 • The optimized geometry and vibrational wavenumbers are computed using DFT/B3LYP method. • Charge transfer interactions are analyzed by NBO, AIM and Hirshfeld surface analysis. • The HOMO-LUMO, MEP and Global chemical reactivity were investigated. • Molecular docking studies confirmed the inhibitor activity of the 1-PPHS compound. [ABSTRACT FROM AUTHOR]