We introduce a development of next generation quantum theory atoms in molecules (NG-QTAIM) for an investigation the chirality ethane. A new isomer type Qσ is discovered addition to Sσ and Rσ stereoisomers stress tensor trajectory Uσ-space. The defined be ‘null-isomer’ since value chirality-helicity function ≈ 0. presence chiral contributions suggests that steric effects, rather than hyper-conju...

В рамках квантовой теории атомов в молекуле (QTAIM) рассчитаны характеристики электронной плотности молекулах гомологического ряда CH(CH)C≡C(CH)CH. Установлено, что влияние группы C≡C распространяется на две ближайшие метиленовые группы. In the framework of quantum theory atoms in a molecule (QTAIM), parameters electron density molecules homologous series CH(CH)C≡C(CH)CH are compute. It was fou...

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...

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. ...

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...

Herein, a theoretical study on the stability of some vic-dioxime complexes of Ni(II), Pd(II) and Pt(II) in gas and aqueous phases is reported. The DFT/M06/SDD and DFT/M06/6-31G+(d,p) levels of theory were adopted for the metal ions and for every other element respectively. Structural analyses of investigated complexes have revealed square planar geometries stabilized by two O–H⋯Cl hydrogen bond...

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...

In the present study, the interactions of three different lithium species Li+, Li3+ and CH3Li with several different sites of the most stable tautomers of DNA nucleo-bases are presented. This investigation is based on the results of thermochemical properties, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbi...

The diuranium(III) compound [UN''2]2(μ-η(6):η(6)-C6H6) (N''=N(SiMe3)2) has been studied using variable, high-pressure single-crystal X-ray crystallography, and density functional theory . In this compound, the low-coordinate metal cations are coupled through π- and δ-symmetric arene overlap and show close metal-CH contacts with the flexible methyl CH groups of the sterically encumbered amido li...