原子与分子物理学报2012，Vol.29Issue(5)：789-796,8.DOI:10.3969/j.issn.1000-0364.2012.05.006
N4H4分子取代基效应的量子化学研究
Quantum chemistry study on the substituent effect of N4H4
摘要
Abstract
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Key words
hydronitrogen compoundt substituent effect, relative stability, isomer分类
化学化工引用本文复制引用
毛双,谭英雄,蒲雪梅,李来才,田安民..N4H4分子取代基效应的量子化学研究[J].原子与分子物理学报,2012,29(5):789-796,8.基金项目
四川省教育厅科研基金(10ZA011) （10ZA011）
