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首页> 外文期刊>International Journal of Quantum Chemistry >Probing internal electric fields of pi- and sigma-hole bonds
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Probing internal electric fields of pi- and sigma-hole bonds

机译：PI-和Sigma-Hole键探测内部电场

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摘要

pi- and sigma-holes are nonnuclear molecular regions of positive electric potential, which make non-covalent interactions with negative sites, for example, lone pairs of molecules containing nitrogen or oxygen, the so called pi- and sigma-hole bonds. We investigate these bonds locally using a probe programmed as a virtual molecule. Unlike the hydrogen bond, electric fields are detected having strengths that are different from the sum of the separated parts, meaning that molecular electrostatic potential surfaces analysis of the different parts are not enough to analyze the bonds. Based on an application of the Hellmann-Feynman theorem, which states that intermolecular bonds are fully described by Coulombian interactions (electrostatic plus polarization), we connect the electric field strength with the bond strength measured in experiments, so that it can be considered as a quantifier for the bonds.
机译：Pi-和Sigma孔是正电势的非核性分子区域，其使得与阴性位点的非共价相互作用，例如含有氮气或氧的孤立的分子，所谓的Pi-和Sigma-Hole键。 我们使用编程为虚拟分子的探针在本地研究这些键。 与氢键不同，检测电场具有与分离部件的总和不同的强度，这意味着不同部件的分子静电电位表面分析不足以分析键。 基于Hellmann-Feynman定理的应用，该定理由Coulombanian相互作用完全描述了分子间键（静电加偏振），我们将电场强度与实验中测量的粘合强度连接，使其可被认为是一个 键的量化。

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