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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (18): 1975-1980. 上一篇    下一篇

研究论文

N8H8链状异构体结构与稳定性的理论研究

苏心桐1, 胡启山1,2, 王译伟1, 李来才*,1, 王欣3, 田安民3   

  1. (1四川师范大学化学与材料科学学院 成都 610066)
    (2四川文理学院化学系 达州 635000)
    (3四川大学化学学院 成都 610064)
  • 投稿日期:2007-01-16 修回日期:2007-04-05 发布日期:2007-09-28
  • 通讯作者: 李来才

Theoretical Study on the Structures and Stabilities of the Chain Isomers of N8H8

SU Xin-Tong1; HU Qi-Shan1,2; WANG Yi-Wei1; LI Lai-Cai*,1; WANG Xin3; TIAN An-Min3   

  1. (1 College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066)
    (2 Department of Chemistry, Sichuan Arts and Sciences University, Dazhou 635000)
    (3 College of Chemistry, Sichuan University, Chengdu 610064)
  • Received:2007-01-16 Revised:2007-04-05 Published:2007-09-28
  • Contact: LI Lai-Cai

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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.

关键词: 氮氢化合物, 密度函数理论, 相对稳定性, 过渡态

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.

Key words: hydronitrogen compound, density functional theory (DFT), relative stability, transition state