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使用密度泛函理论B3LYP方法对三氮杂苯-水氢键复合物的基态结构与相互作用进行理论研究.结果表明1,2,3-三氮杂苯-水,1,2,4-三氮杂苯-水和1,3,5-三氮杂苯-水复合物基态分别具有Cs,Cs和C1对称性和强的氢键相互作用,经基组重叠误差和零点振动能校正后的相互作用能分别为?17.83,?17.38和?13.55kJ/mol.三氮杂苯-水复合物中,N···H—O氢键的形成使水的H—O对称伸缩振动频率明显红移.同时使用含时密度泛函理论研究了三氮杂苯单体及其与水形成的氢键复合物的第一1(n,π*)激发态的垂直激发能.
The density functional theory B3LYP method is used to study the ground state structure and interaction of triazine-water hydrogen bond complex. The results show that 1,2,3-triazine-water, 1,2,4-tris The ground states of azabenzene-water and 1,3,5-triazabenzene-water complex have Cs, Cs and C1 symmetry and strong hydrogen-bonding interaction respectively. After the base-group overlap error and zero-point vibrational energy The interactions of N-H-O hydrogen bonds in the triazine-water complexes were found to be marked at 17.83, 17.38 and 13.55 kJ / mol, respectively. The frequency of H-O symmetric stretching vibration of water was obviously red The vertical excitation energies of the first 1 (n, π *) excited states of the triazabenzene monomer and its hydrogen bonding complex with water were also studied using time-dependent density functional theory.