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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 density functional theory (DFT) method was used to investigate the effect of 3,5-diamino-1,2,4-triazolium ion and picric acid (2,4,6-trinitro- Phenol) ionic hydrogen bond dimer was calculated.The results showed that there was a strong hydrogen bond in the dimer, which was corrected by base group overlap error (BSSE) and ZPE (zero point vibrational energy), the most stable dimer The interaction energy of hydrogen bond is -127.22 kJ / mol. Vibrational spectrum analysis shows that the formation of N-H ... O bond reduces the stretching vibration frequency of N-H bond and increases the vibration intensity.Study on the thermodynamic properties shows that at room temperature And standard pressure hydrogen bond dimer formation is exothermic spontaneous process.The compound C2N5H 6C6N3O7H-2 standard molar enthalpy of formation △ f H m and standard molar formation free energy △ f G m were -311.89 and 102.21 kJ / mol.