Quantum chemical methods now permit the prediction of many spectroscopic observables in proteins and related model systems, in addition to electrostatic properties, which are found to be in excellent accord with those determined from experiment. I discuss the developments over the past decade in these areas, including predictions of nuclear magnetic resonance chemical shifts, chemical shielding...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

A quantum chemical study of the corrosion inhibition properties of some organic inhibitormolecules, pyridine, 2-picoline, 3-picoline, 4-picoline, 2, 4-lutidine at the aluminum surface inhydrochloric acid (HCl) was carried out. The models of the inhibitors adsorption on the Al-surfacewere optimized with the HF and B3LYP level using the 6-31G and LANL2DZ basis sets fromthe program package Gaussia...

In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...

the corrosion inhibition characteristics of two synthesized schiff bases, namely n, n´-bis(2-hydroxy-6-nitrobenzaldehyde) benzidine  and n, n´-bis(salysylaldehyde) benzidine, on the mild steel corrosion in 2.0 m hydrochloric acid have been investigated by weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy techniques. these studies were carried out at different ...

a quantum chemical study of the corrosion inhibition properties of some organic inhibitormolecules, pyridine, 2-picoline, 3-picoline, 4-picoline, 2, 4-lutidine at the aluminum surface inhydrochloric acid (hcl) was carried out. the models of the inhibitors adsorption on the al-surfacewere optimized with the hf and b3lyp level using the 6-31g and lanl2dz basis sets fromthe program package gaussia...

the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

it seems that the general applicability of the quantum theory of atoms in molecules (qtaim) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. fordemonstrating the generality of bonding schemes in qta im, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...