A new qualitative approach for analysis of organic molecules geometry, which can be considered as a development of known VSEPR concept is suggested. The core of the approach is electrostatic model, based on the division of the total electron density into an isotropic component which after summation with the nuclear charges turn them into point positive charges (PPCs), and an anisotropic component, tied to the local electron densities (LEDs) of chemical bonds and lone pairs of electrons (LPs). Electrostatic forces (ESFs) affecting the LEDs and PPCs in typical tetrahedral molecular fragments with central carbon atom or heteroatom are considered in detail. The procedure of conditional fixation of PPCs followed by evaluation of perturbing electrostatic forces arising in passing from a particular molecule, or molecular conformation, to another one is applied. Using the existing experimental and ab initio calculation data the model capabilities are demonstrated for typical organic molecules consisting of Н, С, N, O, F, Si, S and Cl atoms.

中文翻译：

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静电力和有机分子的几何形状。第一部分：具有四面体片段的饱和分子

建议使用一种新的定性方法来分析有机分子的几何形状，可以将其视为已知VSEPR概念的发展。该方法的核心是静电模型，该模型基于将总电子密度划分为各向同性的分量，该各向同性的分量与核电荷相加后将其转变为点正（PPC），并且将各向异性的分量与局部电子密度联系在一起（LED）的化学键和孤对电子（LP）。详细考虑了影响具有中心碳原子或杂原子的典型四面体分子片段中的LED和PPC的静电力（ESF）。PPC的条件固定过程，然后评估从特定分子或分子构象传递而产生的扰动静电力，应用于另一个。使用现有的实验和从头计算数据证明了由Н，С，N，O，F，Si，S和Cl原子组成的典型有机分子的模型功能。