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The catalytic activity of a Ru complex 1, bearing a fused π‐conjugated imidazo[1,2–a][1,8]naphthyridine‐based mesoionic carbene (MIC) ligand, is examined for the oxidation of primary amines. Complex 1 affords nitrile or imine depending on the nature of the terminal oxidants and solvents used in the reactions. Primary amines are converted to nitriles using NaIO4 in EtOAc/H2O mixture, whereas imines are obtained under O2 balloon pressure in toluene. A variety of nitriles and imines are accessed with high yields and selectivity. A set of control experiments, reaction profiles, and kinetic studies are undertaken to disclose the mechanistic details for nitrile and imine formation. The catalytic reactions illustrate a subtle dependency on the choice of oxidants and solvents in the oxidation of primary amines. [ABSTRACT FROM AUTHOR]

In this work, the significance of BlueP–Janus MoSSe heterostructures in LIBs is explored in detail by using density functional theory calculations. The Janus MoSSe possesses two different atomic layers, and hence two different heterostructures, BlueP–SMoSe and BlueP–SeMoS, are taken into account. The heterostructure formation energies are computed to check their stability. Besides, ab initio molecular dynamics simulations and phonon studies are done to check their thermal and dynamical stabilities, respectively. The adsorption and diffusion of Li at different surfaces of both the heterostructures are calculated. Our study reveals that the heterostructures show strong Li intercalation capability with ultrafast Li diffusion barrier energies. The electronic properties of the lithiated heterointerfaces are also explored. Both the heterostructures can hold a maximum of two layers of Li ions on each side of both BlueP and MoSSe to give a large storage capacity, signifying their extraordinary potential to be appropriate as an anode material for Li-ion batteries. Additionally, due to their strong mechanical strength, the 2D BlueP–Janus MoSSe heterostructures can withstand massive volume expansion during the lithiation–delithiation reaction, which is remarkably beneficial for manufacturing flexible anodes. Based on the above findings, the newly designed heterostructures are expected to open a new avenue for the next generation of electronic devices. [ABSTRACT FROM AUTHOR]

In diabetes mellitus, both inflammatory and growth factors play significant roles in the development and progression of the disease and its associated complications. Diabetics frequently show signs of chronic, low-grade inflammation. Insulin resistance and beta-cell dysfunction are exacerbated by the high levels of pro-inflammatory cytokines prevalent in diabetes, such as TNF-α and IL-6. High levels of the inflammatory marker C-reactive protein are linked to insulin resistance and an increased risk of cardiovascular disease. An upsurge in in diabetes is caused by NF-κB activation. Complications and pathological processes in diabetes may be exacerbated by a dysregulation of growth factors. The angiogenesis-related growth factor vascular endothelial growth factor (VEGF) can be down-regulated in diabetes, resulting to poor tissue perfusion and diabetic retinopathy. Disputes with insulin sensitivity, dysfunctional beta cells, and diabetic complications have all been linked to disruptions in IGF signalling. An imbalance in PDGF signalling can cause aberrant cell proliferation, fibrosis, and delayed wound healing. When NGF levels and signalling are out of whack, it can lead to nerve injury and diabetic neuropathy. Acquiring an awareness of the dynamic relationship between inflammatory and growth factors is essential to unravelling the causes of diabetes and its consequences. Research into new therapeutic strategies for diabetes is actively focusing on targeting these variables and associated signalling pathways. Controlling blood glucose levels, making healthy lifestyle choices, and using effective medications are all essential components of diabetes management. [ABSTRACT FROM AUTHOR]

Objectives: The objective of this research was to investigate the potential anti-inflammatory properties of the Cucurbita pepo fruit. Given the adverse effects associated with long-term use or excessive doses of conventional anti-inflammatory medications, exploring herbal therapies as alternatives has become increasingly important. Methods: Various preliminary tests and antioxidant assays, both enzymatic and non-enzymatic, were conducted on the C. pepo fruit. Bioactive substances present in the fruit, including alkaloids, carbohydrates, flavonoids, tannins, amino acids, triterpenoids, and saponin glycosides, were identified through early analysis. Different extraction solvents, such as chloroform, methanol, and water, were utilized to extract samples. The methanolic extract was subjected to further testing for its in vitro anti-inflammatory characteristics. This involved evaluating their ability to stabilize RBC membranes, inhibit protein denaturation, and suppress proteinase activity using two concentrations (150 µg/ml and 300 µg/ml) of the extract. Results: The methanolic extract of the C. pepo fruit exhibited strong free radical scavenging activity in both DPPH and H2O2 assays. Moreover, it demonstrated the dose-dependent stabilization of RBC membranes, resulting in reduced hemolysis, protein denaturation, and proteinase activity. These findings suggest potent anti-inflammatory effects of the methanolic extract. Conclusion: This research study has found that the C. pepo fruit methanolic extract significantly reduced inflammation. This demonstrates the promise of natural chemicals as less risky substitutes for traditional anti-inflammatory medications. Potentially safe and efficient treatments for inflammatory illnesses could be found in herbal remedies such as the C. pepo fruit. Therefore, this study highlights the significance of exploring herbal remedies as a potential treatment option for inflammation-related diseases. [ABSTRACT FROM AUTHOR]

We present a set of necessary and sufficient conditions that provides a Schwarz lemma for the tetrablock E. As an application of this result, we obtain a Schwarz lemma for the symmetrized bidisc G2. In either case, our results generalize all previous results in this direction for E and G2.

A series of Mn(I) complexes Mn(L1)(CO)3Br, Mn(L2)(CO)3Br, Mn(L1)(CO)3(OAc) and Mn(L3)(CO)3Br [L1=2‐(5‐tert‐butyl‐1H‐pyrazol‐3‐yl)‐1,8‐naphthyridine, L2=2‐(5‐tert‐butyl‐1H‐pyrazol‐3‐yl)pyridine, L3=2‐(5‐tert‐butyl‐1‐methyl‐1H‐pyrazol‐3‐yl)‐1,8‐naphthyridine] were synthesized and fully characterized. The acid‐base equilibrium between the pyrazole and the pyrazolato forms of Mn(L1)(CO)3Br was studied by 1H NMR and UV‐vis spectra. These complexes are screened as catalysts for acceptorless dehydrogenative coupling (ADC) of primary alcohols and aromatic diamines for the synthesis of benzimidazole and quinoline derivatives with the release of H2 and H2O as byproducts. The protic complex Mn(L1)(CO)3Br shows the highest catalytic activity for the synthesis of 2‐substituted benzimidazole derivatives with broad substrate scope, whereas a related complex [Mn(L3)(CO)3Br], which is devoid of the proton responsive β‐NH unit, shows significantly reduced catalytic efficiency validating the crucial role of the β‐NH functionality for the alcohol dehydrogenation reactions. Control experiments, kinetic and deuterated studies, and density functional theory (DFT) calculations reveal a synchronous hydride‐proton transfer by the metal‐ligand construct in the alcohol dehydrogenation step. [ABSTRACT FROM AUTHOR]

Traditional medicine in tropical areas often includes the use of Swietenia mahagoni to treat a wide range of conditions. However, preclinical testing is crucial to ensure their safety profile and address any remaining concerns about their efficacy. The zebrafish model of open field test shows that decreased dopamine and cholinergic transmission causes impaired locomotion and diminished exploratory behavior. In addition to the elevation of 5-HT and GABA reported in the mirror bite test findings, the extract may have suppressed dopamine expression. The mirror-bite test and the light-dark test both showed elevated levels of GABA expression. Findings from the predator avoidance test are very suggestive of a neurotransmitter-regulating action of the extract. [ABSTRACT FROM AUTHOR]

Using periodic DFT calculations, we have established the mechanism of the unusual cooperative adsorption of CO gas in an Fe-bistriazolate MOF observed previously. The binding of one CO molecule to FeII triggers structural alteration of the neighbouring Fe centres, reducing the steric energy penalty and aiding cooperative adsorption. This is similar to the entatic state concept proposed for metalloenzymes, and offers novel strategies for selective gas adsorption. [ABSTRACT FROM AUTHOR]

The electronic structure parameter (WM) of the nuclear magnetic quadrupole moment (MQM) interaction in numerous open-shell metal monofluorides (viz., MgF, CaF, SrF, BaF, RaF, and PbF) is computed in the fully relativistic coupled-cluster framework. The electron-correlation effects are found to be very important for the precise calculation of WM in the studied molecular systems. The molecular MQM interaction parameter scales nearly as Z2 in the alkaline earth metal monofluorides, where Z is the nuclear charge of metal. Our study identifies 223RaF as a good candidate for the experimental search of the nuclear MQM, which can help unravel the physics beyond the standard model in the hadron sector of matter. [ABSTRACT FROM AUTHOR]

This article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac–Coulomb Hamiltonian with four-component spinors is considered to take care of the relativistic effects. The implemented method is employed to compute a few low-lying doubly ionized states of noble gas atoms (Ar, Kr, Xe, and Rn) and Cl2, Br2, HBr, and HI. Additionally, we presented results with two intermediate schemes in the four-component relativistic DI-EOMCC framework to understand the role of electron correlation. The computed double ionization spectra for the atomic systems are compared with the values from the non-relativistic DI-EOMCC method with spin–orbit coupling [Z. Wang et al. J. Chem. Phys. 142, 144109 (2015)] and the values from the National Institute of Science and Technology (NIST) database. Our atomic results are found to be in good agreement with the NIST values. Furthermore, the obtained results for the molecular systems agree well with the available experimental values. [ABSTRACT FROM AUTHOR]

The materials community is interested in discovering new two-dimensional (2D) crystals because of the potential for fascinating features. In this work, by employing a systematic first-principles DFT analysis and MD simulations, we investigated the potential applications of monolayer Mo borides containing flat and buckled boride rings named P6/mmm and R3¯m MoB2 as anode materials of lithium-ion batteries. Our preliminary investigations show that the MoB2 monolayers possess significant structural, thermodynamic, mechanical, and dynamical stability. Due to their distinctive crystal structures, the Mo borides exhibit unique electronic properties, as expected. Additionally, we discovered that the highly negative Li adsorption energy achieved can aid in stabilizing the Li's adsorption on the surface of MoB2 rather than clustering, which ensured its suitability for LIB anode applications. The low computed Li-ion and Li-vacancy migration energy barrier provides robust charge/discharge performance even at a fully lithiated state, signifying their extraordinary possibility of being a suitable anode material for Li batteries. Both the monolayers can hold a maximum of two layers of Li ions on both sides to give a huge specific capacity of 912 mA h g−1, much higher than graphene and MoS2-based anodes. The computed in-plane stiffness constants demonstrate that the monolayer pristine and lithiated MoB2 satisfies Born's criteria, implying its mechanical flexibility. Additionally, its strong mechanical and thermal properties at the pristine and the lithiated state indicate that the 2D MoB2 can withstand massive volume expansion at a high temperature of 500 K during the lithiation/de-lithiation reaction and is remarkably beneficial for manufacturing flexible anodes. Based on the above findings, these two newly designed classes of monolayers of MoB2 are anticipated to open a new avenue for the upcoming generation of lithium-ion batteries. [ABSTRACT FROM AUTHOR]

More than 47,000 articles have been published in the area of Metal-Organic Framework since its seminal discovery in 1995, exemplifying the intense research carried out in this short span of time. Among other applications, gas adsorption and storage are perceived as central to the MOFs research, and more than 10,000 MOFs structures are reported to date to utilize them for various gas storage/separation applications. Molecular modeling, particularly based on density functional theory, played a key role in (i) understanding the nature of interactions between the gas and the MOFs geometry (ii) establishing various binding pockets and relative binding energies, and (iii) offering design clues to improve the gas uptake capacity of existing MOF architectures. In this review, we have looked at various MOFs that are studied thoroughly using DFT/periodic DFT (pDFT) methods for CO2, H2, O2, and CH4 gases to provide a birds-eye-view on how various exchange-correlation functionals perform in estimating the binding energy for various gases and how factors such as nature of the (i) metal ion, (ii) linkers, (iii) ligand, (iv) spin state and (v) spin-couplings play a role in this process with selected examples. While there is still room for improvement, the rewards offered by the molecular modelling of MOFs were already substantial that we advocate experimental and theoretical studies to go hand-in-hand to undercut the trial-and-error approach that is often perceived in the selection of MOFs and gas partners in this area. The importance of density functional theory-based molecular modeling studies in offering design clues to improve the gas adsorption and storage capacity of existing MOF architectures is discussed here. The use of DFT-based investigation in conjunction with experimental synthesis is an imperative tool in designing new-generation MOFs with enhanced uptake capacity. [ABSTRACT FROM AUTHOR]