Probing transferability of intermolecular interactions by their features: a nitro group case study

IF 1.8 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Mendeleev Communications Pub Date : 2024-07-01 DOI:10.1016/j.mencom.2024.06.023

Ivan V. Ananyev, Leonid L. Fershtat

引用次数: 0

Abstract

Based on the processing of supramolecular environments of nitro group from Cambridge Structural Database by means of the ‘Atoms in Molecules’ analysis of promolecular electron density function, it is demonstrated that the topological stability of intermolecular bonding within one associate reflects trends in prevalence of interactions with particular geometry in real crystals.

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通过分子间相互作用的特征探究其转移性：硝基案例研究

通过对原分子电子密度函数的 "分子中的原子 "分析，对剑桥结构数据库中的硝基超分子环境进行了处理，结果表明，一个关联体内分子间键合的拓扑稳定性反映了真实晶体中特定几何形状相互作用的流行趋势。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Mendeleev Communications 化学-化学综合

CiteScore

3.00

自引率

21.10%

发文量

226

审稿时长

4-8 weeks

期刊介绍： Mendeleev Communications is the journal of the Russian Academy of Sciences, launched jointly by the Academy of Sciences of the USSR and the Royal Society of Chemistry (United Kingdom) in 1991. Starting from 1st January 2007, Elsevier is the new publishing partner of Mendeleev Communications. Mendeleev Communications publishes short communications in chemistry. The journal primarily features papers from the Russian Federation and the other states of the former USSR. However, it also includes papers by authors from other parts of the world. Mendeleev Communications is not a translated journal, but instead is published directly in English. The International Editorial Board is composed of eminent scientists who provide advice on refereeing policy.