摘要
采用密度泛函理论(DFT),在B3LYP/6-311++G(d,p)基组上计算得到了21种N8H8链状异构体,并研究了这些异构体间可能的互变异构情况.为了得到更为精确的能量信息,计算了QCISD(T)/6-311G(d,p)基组水平上各物质的能量.所得的21种异构体分为4类(4种类型链状化合物):A为直链,B有一个支链,C有2个支链,D有3个支链;D类只有一种,A类稳定构型2种,B类稳定构型12种,C类稳定构型6种;相对稳定的分别为:B2-1构型,B2-3构型和C23-2构型.我们研究发现N8H8链状异构体中含有明显N=N双键特征有利于化合物稳定性的提高.
The twenty-one chain isomers of N8H8 have been optimized at B3LYP/6-311＋ ＋G（d,p） basis set of density functional theory, and the tautomerisms between them were also studied. To obtain more accurate energy information, energy calculations were carried out at QCISD（T）/6-311G（d,p） basis set. The twenty-one isomers were divided into four kinds of chain compounds： A of straight chains, B with one side chain, C with two side chains, and D with three side chains. The numbers of stable structures of A, B, C and D are 2, 12, 6 and 1, respectively. And the more stable isomers for each sort are B2-1, B2-3 and C23-2, respectively. The isomers of the chain N8H8 involving N=N were found more stable.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2007年第18期1975-1980,共6页
Acta Chimica Sinica
基金
国家自然科学基金(No.20503018)
四川省自然科学基金(No.05JY029-038-2)
四川省青年基金资助项目.
关键词
氮氢化合物
密度函数理论
相对稳定性
过渡态
hydronitrogen compound
density functional theory （DFT）
relative stability
transition state
