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用密度泛函理论在B3LYP/6-31++G**水平上对1,2,3-三氮杂苯和水形成1:1、1:2和1:3复合物的基态氡键结构进行几何优化和性质计算．计算结果表明,复合物之间存在较强的氢键作用．所有稳定复合物结构中形成一个N…H-O氢键并终止于O…H-C氢键的氢键水链构型最稳定．氢键的形成是水分子中H-O键振动频率减小(红移)．NBO分析表明,最稳定的1:1、1:2和1:3复合物发生分子间电荷转移总量分别为0．0222e、0．0261e和0．0273e．同时,用含时密度泛函理论方法在TD-B3LYP/6-31++G**水平计算了1,2,3-三氮杂苯单体及其氢键复合物的第一1(n,π*)激发态的垂直激发能．
Ground state radon bond formation of 1: 1, 1: 2 and 1: 3 complexes with 1,2,3-triazine and water at B3LYP / 6-31 ++ G ** level using density functional theory Perform geometric optimization and characterization. The calculated results show that there is a strong hydrogen bond between the complexes. The hydrogen bond water chain configuration which forms one N ... H-O hydrogen bond and ends in O ... H-C hydrogen bond in all the stable complex structures is the most stable. The formation of hydrogen bonds is the reduction of the H-O bond vibration frequency (red shift) in water molecules. NBO analysis showed that the total amount of charge transfer between the most stable 1: 1, 1: 2 and 1: 3 complexes was 0.0222e, 0.0261e and 0.0273e, respectively. At the same time, the time-dependent density functional theory (TD-B3LYP / 6-31 ++ G **) was used to calculate the first 1 (n , π *) The vertical excitation energy of the excited state.