Two-Factor Rule for Distinguishing the Covalent and Tetrel Bonds.

IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY ChemPlusChem Pub Date : 2024-11-01 DOI:10.1002/cplu.202400617
Ekaterina Bartashevich, Vladimir Tsirelson
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Abstract

Understanding and exploring the existence of a recognizable boundary between the noncovalent tetrel bond (TtB) and the coordination or weakened covalent bond are important for the bonding characterization. We have developed a simple methodology for analysing the type of bonds based on comparison of the electrostatic and total static potentials along the bond line. For the typical σ-hole noncovalent bond formed by a Tt atom in a tetrahedral molecule, we have found that the space gap between positions of the maxima of the total static potential and the negative quantity of electrostatic potential is much wider than that for the coordination bonds in a trigonal bipyramid molecular system for the Cl-Tt/Cl…Tt and N-Tt/N…Tt (Tt = C, Si, Ge) bonds in molecules and molecular complexes. The distinction between the weakened covalent and strengthened noncovalent bonds is well reflected in behaviour of the Fermi hole along the bond line. Two-factor empirical rule based on the superposition of the electrostatic and total static potentials is suggested.

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区分共价键和四价键的双因素法则。
了解和探索非共价四键(TtB)与配位键或弱化共价键之间是否存在可识别的边界,对于分析键合特征非常重要。我们已开发出一种简单的方法,可根据沿键线的静电位和总静电位的比较来分析键的类型。对于四面体分子中由 Tt 原子形成的典型 σ 孔非共价键,我们发现,对于分子和分子复合物中的 Cl-Tt/Cl...Tt、N-Tt/N...Tt(Tt = C、Si、Ge)键,总静电位最大值位置与静电位负量位置之间的空间差距比三叉双锥分子体系中配位键的空间差距要大得多。削弱的共价键和加强的非共价键之间的区别很好地反映在费米孔沿键线的行为上。提出了基于静电位和总静电位叠加的双因素经验法则。
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来源期刊
ChemPlusChem
ChemPlusChem CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
5.90
自引率
0.00%
发文量
200
审稿时长
1 months
期刊介绍: ChemPlusChem is a peer-reviewed, general chemistry journal that brings readers the very best in multidisciplinary research centering on chemistry. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. Fully comprehensive in its scope, ChemPlusChem publishes articles covering new results from at least two different aspects (subfields) of chemistry or one of chemistry and one of another scientific discipline (one chemistry topic plus another one, hence the title ChemPlusChem). All suitable submissions undergo balanced peer review by experts in the field to ensure the highest quality, originality, relevance, significance, and validity.
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