化学
硝基
分子间力
Crystal(编程语言)
晶体结构
腈
结晶学
群(周期表)
单晶
立体化学
分子
有机化学
计算机科学
程序设计语言
烷基
作者
Kyrill Yu. Suponitsky,Кирилл В. Стриженко
出处
期刊:Molbank
[MDPI AG]
日期:2022-12-26
卷期号:2023 (1): M1533-M1533
摘要
The title compound was synthesized and characterized by IR and NMR spectroscopy and single crystal X-ray diffraction. The analysis of the crystal packing of the title compound and its analog, bearing a nitro group instead of a nitrile one, allowed a direct comparison of two common explosophoric groups: CN and NO2. By using ΔOED-based densification approach, it is shown that the CN group is lighter in mass, less dense, and participates in intermolecular bonding to a lesser extent in comparison to the NO2 group. As a result, the cyano compound has a lower density and a looser crystal packing than the nitro analog.
科研通智能强力驱动
Strongly Powered by AbleSci AI