发现五氮杂戊搭：一种动力学持久异构体：全局势能表面调查。
A kinetically persistent isomer found for pentazole: a global potential energy surface survey.
机构信息
Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China.
出版信息
Chem Commun (Camb). 2019 Feb 26;55(18):2597-2600. doi: 10.1039/c8cc09626k.
PMID:30657482
Abstract
Among the N5R family, pentazoles (A1) with a 103-year-old research history remain the only class of kinetically persistent isomers. Aided by the first global isomeric survey and substitution study of N5H at the composite CBS-QB3 level, we predicted a new N5R isomer (C1) with kinetic stability close to pentazoles.
摘要
在 N5R 家族中，具有 103 年研究历史的五氮杂环（A1）仍然是唯一一类动力学稳定的异构体。借助于首次全球 N5H 异构体调查和取代研究，以及复合 CBS-QB3 水平，我们预测了一种新的动力学稳定的 N5R 异构体（C1），其稳定性接近于五氮杂环。
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