Theoretical Studies on Intermolecular Interactions of 4-Amino-5-nitro-1,2,3-triazole Dimers

作     者：LU Ya-Lin GONG Xue-Dong JU Xue-Hai MA Xiu-Fang XIAO He-Ming 

作者机构：School of Chemical Engineering Nanjing Universityof Science and Technology Nanjing 210094 China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2006年第25卷第8期

页      面：1004-1010页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Project of National Natural Science Foundation of China (No. 10576030  20173028) 

主　　题：4-amino-5-nitro-1,2,3-triazole intermolecular interaction density functional theory thermodynamic properties 

摘      要：Seven optimized configurations and their electronic structures of 4-amino-5-nitro- 1,2,3-triazole dimers on their potential energy surface have been obtained by using density functional theory （DPT） method at the B3LYP/6-311＋＋G＊＊ level. The maximum intermolecular interaction energy is -35.42 kJ/mol via the basis set superposition error-correction （BSSE） and zero point energy-correction （ZPE）. Charge transfers between the two subsystems are small. The vibration analysis of optimized configurations was performed, and the thermodynamic property changes from monomer to dimer have been obtained with the temperature ranging from 200 to 800 K on the basis of statistical thermodynamics. It is found that the hydrogen bonds contribute to the dimers dominantly, and the extent of intermolecular interaction is mainly determined by the hydrogen bonds＇ strength rather than their number. The dimerization processes of Ⅳ, Ⅴand Ⅵ can occur spontaneously at 200 K.