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

Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (18): 1975-1980. Previous Articles Next Articles

Original Articles

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

(¹College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066)
(²Department of Chemistry, Sichuan Arts and Sciences University, Dazhou 635000)
(³College of Chemistry, Sichuan University, Chengdu 610064)

Received:2007-01-16 Revised:2007-04-05 Published:2007-09-28
Contact: LI Lai-Cai

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, 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

Cite this article

SU Xin-Tong; HU Qi-Shan^1,2; WANG Yi-Wei; LI Lai-Cai*^,1; WANG Xin³; TIAN An-Min³. Theoretical Study on the Structures and Stabilities of the Chain Isomers of N₈H₈[J]. Acta Chimica Sinica, 2007, 65(18): 1975-1980.

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N₈H₈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 N₈H₈

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N8H8链状异构体结构与稳定性的理论研究