Ge-N bonds in germatranes. Topological analysis

Alekseev NV; Knyazev SP; Chernyshev IA

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Ge-N bonds in germatranes. Topological analysis

机译：锗烷中的Ge-N键。拓扑分析

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The spatial and electronic structures of substituted germatranes were calculated by the DFT method (GAUSSIAN-98, B3LYP functional, 6-311 G(d, p) basis set). The topological characteristics of Ge-N dative bonds in these molecules were calculated using the AIM method. Analysis of the data demonstrated that Ge and N atoms interact with each other as "closed-shell" atoms and that Coulomb interaction of germanium and nitrogen atoms with opposite charges makes the major contribution to Ge-N bonding. However, it is also possible to suggest that the interpenetration mechanism for van der Waals spheres of Ge and N atoms takes place, as in the case of hydrogen bond formation.

机译：通过DFT方法（GAUSSIAN-98，B3LYP功能，6-311 G（d，p）基集）计算了取代的胚芽的空间和电子结构。使用AIM方法计算了这些分子中Ge-N定向键的拓扑特征。数据分析表明，Ge和N原子作为“闭壳”原子相互作用，锗和氮原子带相反电荷的库仑相互作用对Ge-N键合起主要作用。然而，也可能暗示，与氢键形成的情况一样，Ge和N原子的范德华球发生了互穿机理。

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《Journal of structural chemistry》 |2005年第3期|共6页
作者
Alekseev NV; Knyazev SP; Chernyshev IA;
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正文语种 eng
中图分类结构化学;
关键词
quantum chemistry; AIM method; topological analysis; germatranes; MOLECULAR-STRUCTURE; SILICON-COMPOUNDS; CRYSTALLINE; DIFFRACTION; ATOMS; SI;

机译：量子化学;AIM法;拓扑分析;锗烷;分子结构;硅化合物;晶体;衍射;原子;SI;

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1. Ge-N bonds in germatranes. Topological analysis [J] . Alekseev NV, Knyazev SP, Chernyshev IA Journal of structural chemistry . 2005,第3期

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4. The Ford and Fulkerson Algorithm Used As A Simple Blind Causality Assignment Procedure For Topological Analysis of Bond Graph models [C] . Hermann A. Metens, Thibaut Faucher International conference on bond graph modeling and simulation . 2001

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Ge-N bonds in germatranes. Topological analysis

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