A review of the limited literature concerned with theoretical ways to predict experimentally measured redox potentials of ligands and complexes is presented. Electrochemical and related DFT studies involving series of para-substituted nitrobenzenes and -diketone bidentate ligands are discussed. New studies involving ferrocenes and bimetallic complexes (containing both rhodium and iron) are addi...

We show here that an economic basis set can describe nucleic acid base pairs involving the hydrogen bond interactions in density functional calculations. The economic basis set in which the polarization function is added only to oxygen and nitrogen atoms of strong electronegativity can predict reliable geometric structures and dipole moment of nucleic acid base pairs, comparable to those obtain...

The structure anti-influenza activity relationships of thiobenzamide and quinolizidine derivatives, being influenza fusion inhibitors, have been investigated using the electronic-topological method (ETM) and artificial neural network (ANN) method. Molecular fragments specific for active compounds and breaks of activity were calculated for influenza fusion inhibitors by applying the ETM. QSAR de...

In regard to the worldwide interest in synthesis and application of stable carbenes, DFT calculations (B3LYP/6-311++G**//B3LYP/6-31+G* levels) are employed to reach at a series of phenyl carbenes. The singlet-triplet energy separations (ΔES-T), HOMO–LUMO energy gaps (ΔEHOMO-LUMO), as well as philicity indices (N and ω) and basicity of these carbenes are compared and contrasted with the synthesi...

The synthesis of methylxanthine derivatives could provide a sound approach to developing new analogues with similar or novel pharmacological profiles. The synthesis of six new compounds: two derivatives of 8-substituted-1,3,7-trimethylxanthine and four derivatives of 1-propyl-3,7-dimethylxanthine containing a cyclohexyl fragment, are presented. The structures were confirmed by elemental analyse...

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

In this research at the first, captopril drug (CA) and its fullerene connected form (FCA) wereoptimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at theB3LYP/6-31G quantum chemistry level, in the gas phase and the liquid phase. These calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. Forinstance, Densi...

Nitrogen-doped carbon (NC) demonstrates great promise as an alternative electrocatalyst for the oxygen reduction reaction (ORR). The C atoms next to N dopant have been identified exact active sites, and optimizing electronic structure of has a effect on activity. In this study, novel VN@NC nanocomposite consisting vanadium nitride (VN) nanoparticle core chainmail-like NC shell constructed via s...

Electronic metal–support interactions (EMSI) describe the electron flow between metal sites and a oxide support. It is generally used to follow mechanism of redox reactions. In this study CuO-CeO2 redox, an additional electrons from metallic Cu surface carbon species observed via combination operando X-ray absorption spectroscopy, synchrotron powder diffraction, near ambient pressure edge fine ...