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运用密度泛函理论方法,在B3LYP/6-311++G**水平上对4-氨基-1,2,4-三唑阳离子(AT)和2,4,6-三硝基苯酚阴离子(PA)形成的氢键二聚体进行理论计算研究.计算得到4种稳定结构的氢键复合物及最稳定异构体D1的振动频率、电子吸收光谱与热力学性质.结果表明,氢键复合物中存在较强的N—H…O与C—H…O红移氢键.经过基组重叠误差和零点振动能校正后,D1的氢键相互作用能为-30.71kJ/mol.热力学计算显示,在298.15K和标准状态下,D1气态氢键复合物分子的形成过程是放热、熵减小的非自发过程,但在低温下能自发进行.D1分子的标准摩尔生成焓和标准摩尔生成自由能分别为98.7,474.4kJ/mol.
The density functional theory (DFT) method was used to investigate the effect of 4-amino-1,2,4-triazolium cation (AT) and 2,4,6-trinitrophenol anions on the level of B3LYP / 6-311 ++ G ** PA) were calculated theoretically.The vibrational frequencies, electron absorption spectra and thermodynamic properties of the four stable hydrogen bonding complexes and the most stable isomer D1 were calculated.The results showed that hydrogen bonding complex There is a strong redshift hydrogen bond between N-H ... O and C-H ... O. The hydrogen bond interaction energy of D1 can be -30.71 kJ / mol after the base group overlap error and the zero-point vibration energy can be corrected. Thermodynamic calculation shows At 298.15K and standard conditions, the formation of the gaseous hydrogen-bonded complex D1 is a non-spontaneous process of exothermic and entropic reduction but spontaneously at low temperatures.The standard molar enthalpy of formation of the D1 molecule and the standard molar production Free energy was 98.7,474.4 kJ / mol.