Theoretical studies on silathione and its unimolecular reactions

作     者：HAN,Yun-Zhu Department of Chemistry,Liaocheng Teachers CollegeZHAO,Cheng-Da Department of Chemistry,Northeast Normal University,Changchun 130024 

作者机构：Department of Chemistry Liaocheng Teachers College Department of Chemistry Northeast Normal University Changchun 130024 

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

年 卷 期：1990年第8卷第3期

页      面：215-221页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

基　　金：This work was supported by the National Natural Science Foundation of China 

主　　题：Figure show IRC Theoretical studies on silathione and its unimolecular reactions 

摘      要：The unimolecular reactions of silathione:(a)dehydrogenation,(b)trans-isomerization, (c)cis-isomerization,are investigated by ab initio MO calculations using RHF/4-31G basis *** geometries and energies of the reactant,transition states and products have been determined on the singlet potential energy surface of the ground *** reaction ergodography along the intrinsic reaction coordinate(IRC)for the three reactions has also been performed.