四川师范大学学报（自然科学版）2017，Vol.40Issue(1)：101-105,5.DOI:10.3969/j.issn.1001-8395.2017.01.017
N2H4分子取代基效应的量子化学研究
Quantum Chemistry Study on the Substituent Effect of N2H4
摘要
Abstract
Studies on substituent effects of the methyl (-CH3) and hydroxyl (-OH) group on hydrazine were performed.For derivatives substituted methyl,the N-N bond length of hydrazine was increased,and charge dengsity was lessened.For derivatives substituted hydroxyl,the N-N bond length of hydrazine was shortened.By NBO (nature bond orbit),the bond order of N-N bond was decreased with the increase of the number of the substituent.The hyperconjugation played a important role in the relative stability of isomers.The hyperconjugation from the lone pair electrons of atom N to the N-C (N-O) bond was increased by the introduction of substituent.The total energy and formation heat were decreased with the addition of substituents.A good correlation was found between the numher of substituent and molecular relative stability.关键词
量子化学/取代基效应/氮氢化合物/异构体/相对稳定性Key words
quantum chemsity/substituent effect/hydronitrogen/isomer/relative stability分类
化学化工引用本文复制引用
郭雅琼,高小童,贾亚兰,张懿,毛双..N2H4分子取代基效应的量子化学研究[J].四川师范大学学报（自然科学版）,2017,40(1):101-105,5.基金项目
四川省教育厅自然科学重点基金(10ZA011) （10ZA011）
