具有惊人动力学稳定性的芳基戊唑。

Arylpentazoles with surprisingly high kinetic stability.

机构信息

Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China and Key Laboratory of Carbon Materials of Zhejiang Province, College of Chemistry and Materials Engineering, Wenzhou University, Wenzhou 325035, P. R. China.

Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China.

出版信息

Chem Commun (Camb). 2021 May 27;57(43):5310-5313. doi: 10.1039/d1cc01793d.

DOI:10.1039/d1cc01793d

PMID:33929477

Abstract

The more-than-one-century-old arylpentazoles can only be used in situ in generating the pentazole anion due to their unfavourable kinetic stability. We successfully increased the N2-leaving barrier to reach hitherto the highest value of 40.83 kcal mol-1 at the CBS-QB3 level via a newly proposed co-stabilization method, making the broader applications of arylpentazoles feasible.

摘要

已有一个多世纪历史的芳基五唑由于动力学稳定性差，只能在原位生成五唑阴离子。我们通过新提出的共稳定化方法，成功地提高了 N2 离去势垒，在 CBS-QB3 水平上达到了迄今为止最高的 40.83 kcal mol-1，使芳基五唑的更广泛应用成为可能。