(R)-3-喹啉醇晶体中的弱相互作用及其拓扑特征：量子晶体学方法

IF 1.2 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Structural Chemistry Pub Date : 2025-05-07 DOI:10.1134/S0022476625040031

M. A. Khainovsky, S. S. Sharaya, N. E. Bogdanov

引用次数: 0

摘要

在DFT框架下研究了有机铁电(R)-3-喹啉醇晶体结构中的分子间相互作用。揭示了(R)-3-喹啉二醇晶体的电子密度特征；发现了新的二氢接触。建立了氢和二氢接触在整个分子间相互作用网络中的作用。

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Weak Interactions and its Topological Characteristics in (R)-3-Quinuclidinol Crystals: a Quantum Crystallography Approach

Intermolecular interactions in the crystal structure of organic ferroelectric (R)-3-quinuclidinol were studied in DFT framework. Electron density features of (R)-3-quinuclidinol crystals were revealed; new dihydrogen contacts were found. The role of hydrogen and dihydrogen contacts in the whole intermolecular interactions net was established.

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来源期刊

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.