【摘 要】
：
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复合物的基态氢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
【基金项目】
：
the Sichuan Province Scientific Foundation for Youth
论文部分内容阅读
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复合物的基态氢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.
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