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...

Substances known as nitrogen mustards turn into aziridinium ion through the intramolecular cyclization SN1. This ion reacts with the DNA preferably at the N7 position of the guanine, and because of this, it is an important antineoplastic agent. Based on this, the objective of this study is to quantify the interaction between the nitrogen mustard mechlorethamine and the guanine, using the NBO an...

Методом DFT B3LYP 6-311++G(3df,3pd) найдено распределение электронной плотности молекулы нафталина свободных радикалов - нафталил-1 и нафталил-2. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование внутреннего строения выбранных соединений. Выявлены особенности радикалов, относительно места отрыва водорода. The method has been used to find the electron density distributio...

The observation that some properties attributed to atoms and functional groups are transferable from one molecule to another has played a key role in the development of chemistry. This observation provides a basis for group additivity schemes and is exemplified by the constancy of group contributions to thermodynamic and spectroscopic properties. But what is the electronic basis of this empiric...

We used the recently introduced stress tensor trajectory Uσ space construction within framework of next-generation quantum theory atoms in molecules (NG-QTAIM) for a chirality investigation alanine when subjected to non-structurally distorting electric field. The resultant sliding axial-bond critical point (BCP) responded significantly, up twice as much, presence applied field comparison its ab...

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...

Dynamic and static behavior of the X-H-*-π interactions in X-H-*-π(C6H6) (X = F, Cl, Br, I, HO, MeO, H2N, MeHN and Me2N) is elucidated by QTAIM-DFA (QTAIM dual functional analysis), which we proposed recently, as the first step to clarify various types of X-H-*-π interactions. The asterisk * emphasizes the existence of the bond critical point (BCP) on the interaction in question. Total electron...