N_8H_8链状异构体结构与稳定性的理论研究  

Theoretical Study on the Structures and Stabilities of the Chain Isomers of N_8H_8

作　　者：苏心桐[1] 胡启山[1] 王译伟[1] 李来才[1] 王欣[2] 田安民[2] 

机构地区：[1]四川师范大学化学与材料科学学院,成都610066 [2]四川大学化学学院,成都610064

出　　处：《化学学报》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.

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.

关 键 词：氮氢化合物 密度函数理论 相对稳定性 过渡态 

分 类 号：O641.1[理学—物理化学]