Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding

IF 1.2 4区 化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR Journal of Structural Chemistry Pub Date : 2024-11-11 DOI:10.1134/S0022476624100032
R. E. Afaunov, I. V. Mirzaeva, S. G. Kozlova
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Abstract

Expressions are derived for the relationship between the metallicity index m with the ratio of the absolute value of the potential electron energy density (V) to the kinetic energy density (G) at the bond critical point (BCP) using the quantum theory of atoms in molecules (QTAIM) and the electron localization function (ELF) value at the BCP. It is found that the ELF maximum (ELFBCP = 1) is achieved at \(\xi _{m}^{\text{BCP}}=-4\). It is shown that calculated \(\xi _{m}^{\text{BCP}}\) values should not exist in a range \(-4<\xi _{m}^{\text{BCP}}<-1\). The \(\xi _{m}^{\text{BCP}}\) values are calculated and analyzed for some simple molecules and crystals.

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金属性指数与化学键的其他拓扑特征之间的关系
利用分子中原子的量子理论(QTAIM)推导出了金属性指数m与键临界点(BCP)处电子势能密度(V)的绝对值与动能密度(G)的比值以及BCP处电子局域化函数(ELF)值之间的关系表达式。研究发现,ELF 最大值(ELFBCP = 1)出现在 \(\xi _{m}^{text{BCP}}=-4\) 处。结果表明,计算出的\(xi _{m}^{text{BCP}}\)值不应该存在于\(-4<\xi _{m}^{text{BCP}}<-1\)范围内。我们计算并分析了一些简单分子和晶体的 \(\xi _{m}^{text\{BCP}}\) 值。
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来源期刊
Journal of Structural Chemistry
Journal of Structural Chemistry 化学-无机化学与核化学
CiteScore
1.60
自引率
12.50%
发文量
142
审稿时长
8.3 months
期刊介绍: Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.
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