Ⅱ conjugation in the butadiene  

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

出　　处：《Chinese Journal of Chemistry》1995年第1期27-32,共6页中国化学（英文版）

基　　金：supported by the State Major Key Project for Basic Researches and the National Natural Science Foundation of China.

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.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.

关 键 词：BUTADIENE valence bond delocalization. 

分 类 号：O623[理学—有机化学]