we have studied the adsorption processes of h2 on the v (100) surface of vanadium using self consistent field theory.dissociative adsorptions of h2 are significantly favored compared to molecular adsorptions. there is a significant charge transfer from the first layer of the vanadium surface to the hydrogen atoms. three possible adsorption sites, top, bridge and center site, were considered in ...

The results of MNDO, AM1 and PM3 semi-empirical calculations and HF/6-31G*, MP/6-31G*, MP2/6-311+G**, and B3LYP/6-311G** and QCISD/6-31G* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (Z,Z,Z)-cycloocta-1,3,5-triene indicate that all methods, except PM3, predict wrong ordering of the conformations.

The structural, vibrational and theoretical analyses of N-benzylmaleimide (NBM) having chemical biological significances have been made. four possible conformers their sixty-six dimeric forms linked by the intermolecular C=O···H hydrogen bonding were investigated for stability. conformational structures NBM in gas phase population distributions conformations dimers obtained using Boltzmann dist...

A new catalytic oxidation cycle over binuclear Znand Ca-cation clusters in zeolites is proposed. Intermediate active clusters appear due to trapping of dioxygen. CO oxidation is considered as a model reaction over a cluster located in an 8-membered (8R) ring. Geometries of active clusters involved in the catalytic cycle vary depending on the nature and size of the cation. Reagents, transition s...

The geometrical structures and properties of conjugated polyhelicenes and annelated fused-ring carbon helices with analogous frameworks were theoretically studied at the HF/6-31G and B3LYP/6-31G levels. These studies focused on the stability of the fused-ring structures with special emphasis on the helical geometrical arrangements. To elucidate bonding patterns, the orbitals, electron density c...

In order to investigate the biological activity of 1,2,4-triazole compounds, seventeen novel 1,2,4-triazole derivatives containing 1,2,3-thiadiazole moieties were synthesized by multi-step reactions under microwave assisted conditions. The structures were characterized by 1H-NMR, 13C-NMR, MS and elemental analyses. The target compounds were evaluated for their in vivo fungicidal activities agai...

Several approximate correlation methods have been assessed for bond breaking reactions in BH, HF, and CH4 by comparison to the full configuration interaction limit. Second-order Møller–Plesset perturbation theory, coupled-cluster singles and doubles ~CCSD!, coupled-cluster with perturbative triples @CCSD~T!#, and the hybrid density-functional method Becke three parameter Lee–Yang– Parr have bee...

The vibrational frequencies of N-benzoyl glycine in the ground state have been calculated using density functional method (B3LYP) by using 6-311++G(d,p) basis set. Theoretical vibrational spectra have been interpreted by means of potential energy distribution (PEDs) using MOLVIB program. The equilibrium geometry and the thermodynamic functions of the title compound have been performed at HF/6-3...

Self-assembled monolayers (SAMs) of omega-substituted biphenylthiolates (omega-MBP) on gold were characterized by spectral ellipsometry, X-ray photoelectron spectroscopy (XPS), infrared reflection absorption spectroscopy (IRRAS), and vibrational sum frequency generation spectroscopy (VSFG). The vibrational studies of the SAMs were supported by an ab initio frequency analysis at HF/6-31G and BP8...

Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical ...