Ⅱ conjugation in the butadiene

作     者：MO, Yi-Rong WU, Wei ZHANG, Qian-ErDepartment of Chemistry, Xiamen University, Xiamen, Fujian 361005, China 

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

年 卷 期：1995年第13卷第1期

页      面：27-32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：supported by the State Major Key Project for Basic Researches and the National Natural Science Foundation of China 

主　　题：Butadiene valence bond delocalization. 

摘      要：The π electronic delocalization in trans-C4H6 and cis-C4H6 has been investigated in the frame of ab initio valence bond theory with 6-31G basis set. The result shows that the Csp2-Csp2 single bond length (1.506 A) is only about 0.024 A shorter than the Csp3-Csp3 bond, thus the central bond length shortening would be mainly due to π conjugation. The theoretical resonance energies of the trans-C4H6 and cis-C4H6 are 8.48 and 7.44 kcal/mol, respectively.