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...

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...

Topological analysis has been performed on the total electron density of the two forms of Ozonemolecule,C2V and D3H ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. While these concepts have been completely discussed usingclassical models the emphasize in this work is based on Quantum Theory of Atoms in Molecules(QTAIM). Because the D3...

the x-ray charge density analysis of a hydroxynaphthoquinnne derivative was obtained by multipolar hansen-coppens formalism refinement through high resolution x-ray diffraction data at 100(1) k. the molecularproperties of the title compound resulted from the combined experimental and the quantum theory of atoms inmolecules (qtaim) studies. the topological properties of the covalent bonds and of...

topological analysis has been performed on the total electron density of the two forms of ozonemolecule,c2v and d3h ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. while these concepts have been completely discussed usingclassical models the emphasize in this work is based on quantum theory of atoms in molecules(qtaim). because the d3...

in this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. x-ben||taz∙∙∙y1,y2,y3 complexes (x = cn, f, cl, br, ch3 , oh and nh2, taz= s-triazine and y1,y2 and y3 denotes ph2f, hsf, and clf molecules) is introduced as a model. the results show that inte...

The X-ray charge density analysis of a hydroxynaphthoquinnne derivative was obtained by multipolar Hansen-Coppens formalism refinement through high resolution X-ray diffraction data at 100(1) K. The molecularproperties of the title compound resulted from the combined experimental and the quantum theory of atoms inmolecules (QTAIM) studies. The topological properties of the covalent bonds and of...

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...