N3H3分子取代基效应的的量子化学研究  

Quantum Chemistry Study on the Substituent Effect of N_3H_3

作　　者：郭雅琼[1,2] 毛双[1] 李强根[1] 

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066 [2]武警警官学院,四川成都610213

出　　处：《四川师范大学学报（自然科学版）》2014年第5期703-708,共6页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省教育厅自然科学研究基金(10ZA011)资助项目

摘　　要：计算了羟基(—OH)和甲基(—CH3)对环丙氮烷和丙氮烯的取代基效应.环丙氮烷引入羟基后,1,2-二羟基环丙氮烷和1,2,3-三羟基环丙氮烷的N—N单键显著增长,而羟基的引入使丙氮烯分子的NN双键的键长变短,N—N单键的键长变长.引入甲基后,环丙氮烷的键长增长,而丙氮烯的NN双键的键长增长,N—N单键的键长变短.取代基引入后,N原子的孤对电子与N—O(N—C)键之间发生相互作用,整个分子的超共轭作用增强.随着取代基数目的增多,总能量和生成热降低,取代基数目与分子能量之间具有较好的相关性.Studies on substituent effects of the hydroxyl （—OH） and methyl （—CH3） group on cyclopropane prozac and propionic nitrene are performed.For cyclopropane prozac derivatives substituted hydroxy,the N—N single bond of 1,2-dihydroxy-cyclopropane disilazane and 1,2,3-trihydroxy-cyclopropane prozac is growed obviously,and the length of N =N double bond of propylene nitrene molecule is shortened,the N—N single bond is increased.Derivatives substituted methyl,the length of bond is increased of cyclopropane prozac.The length of N =N double bond is increased of propionic nitrene while the length of N-N single bond is shortened.The hyperconjugation from the lone pair electrons of atom N to the N-O （N-C） bond is increased by the introduction of substituent.The total energy and formation heat are decreased with the addition of substituents.A good correlation is respectively found between the total energy and the formation heat and the numher 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：O164[理学—数学]