N_4H_4分子取代基效应的量子化学研究  

Quantum chemistry study on the substituent effect of N_4H_4

作　　者：毛双[1] 谭英雄[1] 蒲雪梅[2] 李来才[1] 田安民[2] 

机构地区：[1]四川师范大学化学学院,成都610068 [2]四川大学化学学院,成都610064

出　　处：《原子与分子物理学报》2012年第5期789-796,共8页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅科研基金(10ZA011)

摘　　要：本文计算了甲基(-CH_3),羟基(-OH)对1-丁氮烯和2-丁氮烯的取代基效应.1-丁氮烯引入取代基后.N=N双键的键长变短,而N-N单键的键长增长.异构体2-丁氮烯的键长变化较小.引入甲基或羟基后,N原子的孤对电子会与相应的N-C(N-O)键之间发生相互作用,使整个分子的超共轭作用增强.随着取代基数目的增多,总能量和生成热就会降低,取代基数目与分子能量(生成热)之间具有很好的相关性.Studies on substituent effects of the methyl and hydroxyl group on 1-tetrazene and 2-tetrazene were performed. For 1-tetrazene derivatives substituted, the length of N=N double bond was shortened while the length of N-N single bond was increased. But no obvious variation on the bond length was observed for the 2-tetrazene derivatives substituted. The total energy and formation heat were decreased with the addition of substituents. A good correlation was respectively found between the total energy and the formation heat and the number of substituent. In addition, the hyperconjugation from the lone-pair electrons of atom N to the N-C（N-O） bond was increased by the introduction of substituent.

关 键 词：氮氢化合物 取代基效应 相对稳定性 异构体 

分 类 号：O641[理学—物理化学]