Theoretical Study on the Molecular Orbital and Stabilization Energy of Substituted Lithium Carbene Cations

作     者：Ji Hai LI Sheng Yu FENG Jian Jun GAO(College of Chemisny, Shandong University, Jinan 250100) 

作者机构：College of Chemistry Shandong University Jinan 250100 China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：1998年第9卷第4期

页      面：411-414页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

主　　题：ab initio molecular orbital stabilization energy lithium carbene cation engender 

摘      要：The stabilization energies of substituted lithium carbene cations were calculated by using ab initio molecular orbital theory, and the relationship between the stabilization energies and molecular orbitals was discussed. The substituents with pi donor engender strong stabilization to CH2Li+. The calculations show the Y-C* bond lengths of cations become shorter and H-Y bond lengths longer than those of corresponding neutral molecules.