Theoretical study on tetrazole and its derivatives (Ⅰ)──Ab initio study on chlorotetrazole

作     者：XIAO Heming, CHEN Zhaoxu and GONG Xuedong Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China 

出 版 物：《Chinese Science Bulletin》 (科学通报(英文版))

年 卷 期：1998年第43卷第6期

页      面：480-483页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：chlorotetrazole ab initio geometry electronic structure acidity aromaticity stability. 

摘      要：Molecular geomitries and electronic structures of four chlorotetrazoles are calculated with ab initio method at MP2/6-311G ** level. The results show that all the titled compounds are planar and aromatic. The skeletal bond lengths of the ring tend to be uniformized. Compared with 1- and 2-substituted chlorotetrazoles, 5-substituted chlorotetrazoles are more acidic and lower in total energy. 5-chloro-2H-tetrazole has the lowest energy and is the most stable.