Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole

作     者：陈兆旭 肖鹤鸣 高宝华 

作者机构：Department of Chemistry Nanjing university of Science and Technology Nanjing Jiangsu 210094 China 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：1999年第17卷第2期

页      面：114-124页

核心收录：

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] 

基　　金：Project (No. YJ96046) supported by the National Defense Scientific and the Technical Research Foundation of China 

主　　题：Tetrazole derivatives ab initio method molecular geometry IR spectra thermodynamic property 

摘      要：Fully optimized geometries and electronic structures of amino derivatives of tetrazole are obtained at MP2/6-31G* level. The tetrazole rings are planar and aromatic for all the amino derivatives of tetrazole. The amino group is not co-planar with the ring and its conformation is mainly determined by the lone pair electronic repulsion between the substituents and the ring. N(4) atom is more negatively charged and is the most probable coordination site. The energy gaps between LUMOs and HOMOs of 2H-aminotetrazoles and C-aminotetrazole neutrals are smaller than those of the corresponding 1H-isomers and N-aminotetrazole neutrals respectively. The IR frequencies, thermodynamic properties and temperature-dependent functions for heat capacities in the fom (a + bT + cT2) in the 300–1000K range are reported.