The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H-O intramolecular hydrogen bond, but an unusual C-F···H-O hydrogen-bond and in...

DFT and QTAIM computations have been performed on numbers of pure nitrogen cluster speciesi.e. Nn (n = 4, 6) for investigating the structure and bonding. This study is critical since thesemolecules have been nominated as the good synthetic targets of High Energy Materials (HEM).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. Thislatter concept was searche...

Получено распределение электронной плотности трех транс- и цис- изомеров метилового красного с помощью квантово-химических расчётов (DFT) функционалом B3LYP. Изучены внутримолекулярные слабые взаимодействия в рамках «квантовой теории атомов молекулах» (QTAIM). The electron density distribution of three trans- and cis -forms methyl red is obtained by the B3LYP approximation. comparison intramole...

Four series of hydrogen bonded complexes of formamide and substituted benzoic acids and benzoates were studied in the light of substituent effect on intermolecular interactions. The analysis based on energy of interaction, geometry, QTAIM-derived properties of hydrogen bond critical point and energy of hydrogen bonds were made and discussed. The opposite effect of the substituent on hydrogen bo...

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 effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows tha...

The interaction natures between Pu and different ligands in several plutonyl (VI) complexes are investigated by performing topological analyses of electron density. The geometrical structures in both gaseous and aqueous phases are obtained with B3LYP functional, and are generally in agreement with available theoretical and experimental results when combined with all-electron segmented all-elect...

In this paper, density functional theory (DFT) study was applied to the absorption of BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3 (methylsulfonyl)phenyl]methyl)}-2-[4-(propane-2)) yl)phenyl]-1H-1,3-benzothiazole) used for treatment Osteoporosis, on surfaces two types nanocages Zn12O12 and Al12P12. The results showed that interaction with highly exothermic, indicating high chemical ad...