Most approximations to the exchange-correlation functional of Kohn-Sham density functional theory lead to delocalization errors that undermine the description of charge-transfer phenomena. We explore how various approximate functionals and charge-distribution schemes describe ground-state atomic-charge distributions in the lithium-benzene complex, a model system of relevance to carbon-based sup...

We present an ab initio dynamics investigation within a density-functional perturbation theory framework of the properties of the conjugated polymer poly-para-phenylene vinylene (PPV) in both the isolated chain and crystalline states. The calculated results show that for an isolated chain, most of the vibrational modes correspond to experimentally observed modes in crystalline PPV. However, add...

A new metal-free macrocyclic Schiff base ligand bearing two metal cavities incorporated with sets of N3O2 donor atoms derived from 2, 6-diaminopyridine and isatine was synthesized. The used to prepare homo hetero binuclear complexes Ni (II), Cu ZrO (II) Ba ions. were characterized using Fourier transform infrared (FT-IR), UV–vis, mass spectroscopy, elemental analysis (CHN), thermo gravimetric (...

This work aims to determine structural, crystal properties and molecular spectroscopy of three N-ferrocenylmethyl-N-phenylamide using DFT method. The computed bond lengths, angles dihedral the titled molecules were calculated compared with experimental geometrical parameters, amount positive negative charges Mulliken charge electrostatic potential map (MESP) also investigated. theoretical vibra...

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

The wavenumbers of the IR absorption bands of the C=O, S=O and N-H stretching vibrations for a series of p-substituted N-phenylsulfonylbenzamides were measured in trichloromethane. The bond orders, Mulliken charges, charge densities and heats of formation were calculated using the PM3 method. Fifty significant mutual mono parameter (MP) and six dual parameter (DP) correlations were found for th...

In this work, we report synthesis, crystallographic, spectroscopic and quantum chemical studies of a new imine oxime, namely (4-nitro-phenyl)-(1-phenyl-ethylimino)-acetaldehyde oxime (nppeieoH). Spectroscopic and X-ray diffraction studies showed that nppeieoH is hydrolyzed in aqueous solution, forming nitroisonitrosoacetophenone (ninap) and the hydrolysis product binds to Pd(II) to yield [Pd(np...

Quantum chemical calculations using the density functional theory (DFT) at the B3LYP/6-31G(d,p) level were performed ontwo quinoxaline derivatives named: 1-ethyl-3-methylquinoxalin-2(1H)-one (Et-N-Q=O) and 1benzyl-3-methylquinoxalin-2(1H)-one (Bz-N-Q=O) in order to correlate the structural and electronic properties, such as HOMO, LUMO energy values, frontier orbital energy gap, molecular dipole...

The inhibiting effect of methionine and tyrosine on the corrosion of iron is researched electrochemically in 0.1M HCl, Quantum chemical calculations were performed. The level of HF with the 6–311G(d,p) basis set for methionine and tyrosine. Corrosion current density has been determined by polarization measures and the inhibition effect was calculated. With an increase in the concentration of in...