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| N8H8链状异构体结构与稳定性的理论研究 | |
| 引用本文： | 苏心桐,胡启山,王译伟,李来才,王欣,田安民.N8H8链状异构体结构与稳定性的理论研究[J].化学学报,2007,65(18):1975-1980. |
| 作者姓名： | 苏心桐 胡启山 王译伟 李来才 王欣 田安民 |
| 作者单位： | 1. 四川师范大学化学与材料科学学院,成都,610066 2. 四川师范大学化学与材料科学学院,成都,610066;四川文理学院化学系,达州,635000 3. 四川大学化学学院,成都,610064 |
| 基金项目： | 国家自然科学基金 , 四川省自然科学基金 , 四川省青年基金 |
| 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. |
| 关 键 词： | 氮氢化合物 密度函数理论 相对稳定性 过渡态 |
| 收稿时间： | 2007-1-16 |
| 修稿时间： | 2007-01-16 |
Theoretical Study on the Structures and Stabilities of the Chain Isomers of N8H8 |
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| SU,Xin-Tong,HU,Qi-Shan,WANG,Yi-Wei,LI,Lai-Cai,WANG,Xin,TIAN,An-Min.Theoretical Study on the Structures and Stabilities of the Chain Isomers of N8H8[J].Acta Chimica Sinica,2007,65(18):1975-1980. | |
| Authors: | SU Xin-Tong HU Qi-Shan WANG Yi-Wei LI Lai-Cai WANG Xin TIAN An-Min |
| Institution: | 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 |
| Abstract: | 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, re- spectively. The isomers of the chain N8H8 involving N=N were found more stable. |
| Keywords: | hydronitrogen compound density functional theory (DFT) relative stability transition state |
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