6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase

IF 1.8 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Mendeleev Communications Pub Date : 2024-07-01 DOI:10.1016/j.mencom.2024.06.024

Ilya I. Marochkin , Pavel Yu. Sharanov , Vladimir V. Kuznetsov , Igor F. Shishkov , Yulia V. Novakovskaya

引用次数: 0

Abstract

Based on gas electron diffraction experiments supported by quantum chemical simulations, the molecular structure of 6-phenyl-1,5-diazabicyclo[3.1.0]hexane (PhDBH) in the gas phase was determined, which is characterized by the puckering motion of the five-membered ring typical of bicyclo[3.1.0]- hexanes. It was found that the previously determined crystal packing is accompanied by a certain torsional twisting of the molecule, requiring activation energy. Based on the simulations of PhDBH clusters, it was shown that the energy is compensated by intermolecular interactions.

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6-苯基-1,5-二氮杂双环[3.1.0]己烷：从气相到晶相的结构变化

基于气体电子衍射实验和量子化学模拟，确定了气相中 6-苯基-1,5-二氮杂双环[3.1.0]己烷（PhDBH）的分子结构，其特征是双环[3.1.0]-己烷典型的五元环皱褶运动。研究发现，先前确定的晶体堆积伴随着一定的分子扭转，这需要活化能。基于 PhDBH 团簇的模拟结果表明，这种能量可以通过分子间的相互作用得到补偿。

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.