3,5-二氨基-1,2,4-三唑离子和苦味酸(2,4,6-三硝基苯酚)离子氢键二聚体的研究（英文）  

Study on Hydrogen Bonding Dimers with 3,5-diamino-1,2,4-triazole Ion and Picrie Acid Ion

作　　者：谢炳云[1] 杨琼芬[1] 陈自然[1] 李权[1] 赵可清[1] 

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2013年第6期915-920,共6页Journal of Sichuan Normal University（Natural Science）

基　　金：supported by the National Natural Science Foundation of China(50973076);Science and Technology Plan of Sichuan Province(2010JY0041)

摘　　要：运用密度泛函理论方法,在B3LYP/6-31++G**水平上对3,5-二氨基-1,2,4-三唑离子和苦味酸(2,4,6-三硝基苯酚)离子氢键二聚体进行理论计算研究.计算结果表明,该二聚体存在较强的氢键,经过基组重叠误差(BSSE)和零点振动能(ZPE)校正,最稳定二聚体的氢键相互作用能是-127.22 kJ/mol.振动光谱分析,N—H…O氢键的形成使N—H键的伸缩振动频率减小,振动强度增大.热力学性质研究显示,在室温和标准压力下氢键二聚体的形成是放热自发的过程.化合物C2N5H+6C6N3O7H-2的标准摩尔生成焓△f H m与标准摩尔生成自由能△f G m分别为-311.89和102.21 kJ/mol.The hydrogen bonding dimers of 3,5-diamino-1,2,4-triazole ion （DAT） and picric acid ion （PA） have been studied by using density functional theory （DFT） at B3LYP/6-31 ＋ ＋ G ＊ ＊ level.The results show that the dimers have strong hydrogen bonding interaction,and the most stable dimer has multiple N——H…O hydrogen bond,and the interaction energy is-127.22 kJ/mol,wbich is corrected by the basic set superposition error and zero-point.The formation of hydrogen bond decreases the stretching vibration/requency of N—H bonds and increases the vibration intensity.Thermodynamic analysis indicates that the formation of hydrogen bonding dimers is exothermic and spontaneous process at room temperature and standard state.The /△Hm and △fGm of compound C2 N5 H6＋ C6N3 O7 H2 are calculated to be-311.89 and 102.21 kJ/mol,respectively.

关 键 词：3 5-二氨基-1 2 4-三唑 苦味酸 密度泛函理论 氢键 

分 类 号：O641.3[理学—物理化学] O642.1[理学—化学]