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Citation: XU Bo-Hua, LI Lai-Cai, WANG Xin, TIAN An-Min. Theoretical Study on the Structures and Stabilities of the N₅H₅ Isomers[J]. Acta Physico-Chimica Sinica, ;2008, 24(01): 67-73. doi: 10.3866/PKU.WHXB20080112 shu

Theoretical Study on the Structures and Stabilities of the N₅H₅ Isomers

1.
Department of Chemistry,Yangtze Normal University, Fuling, Chongqing 408003, P.R. China; College of Chemistry, Sichuan Normal University, Chengdu 610066, P. R. China; College of Chemistry, Sichuan University, Chengdu 610064, P. R. China

Received Date: 8 September 2007
Available Online: 7 November 2007

Twenty-three possible steady isomers of N5H5 were optimized at 6-311++G** level using the density functional B3LYP method, and tautomerisms between them were discussed. To discuss the possibility of N5H5 isomers as candiate of energetic materials, energies and heats of formation were calculated by the G3B3 method. The results indicated that chain isomers were the most stable isomers and the isomer containing a tetrazetinyl group was the most unstable isomer. The existence of N=N double bonds were beneficial to their stabilities. The formation heats of all conformers were positive, and isomer E1 had the highest formation heat. In addition, at 6-311++G** level by the B3LYP method the molar volume of N5H5 was estimated, and from the density formula: ρ=MT/Vmol, we could know that the density of E1 was the largest.
- Hydronitrogen compound; Density functional theory (DFT); Relative stability; Heat of formation; Transition state
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Theoretical Study on the Structures and Stabilities of the N5H5 Isomers

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Structures and Stabilities of the N₅H₅ Isomers