基金supported by the National Natural Science Foundation of China(20573098)Science and Technology Foundation of the National Defense Key Laboratory of Propellant and Explosive Combustion in China(9140C3501020901)~~
文摘在B3LYP/6-31++G**和MP2/6-31++G**水平上对1,3,5-三氮杂苯-(H2O)n(n=2,3)复合物的基态氢键结构进行几何优化和性质计算,结果表明复合物之间存在较强的氢键相互作用,所有稳定复合物结构中形成一个N…H—O氢键并终止于弱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∶2和1∶3复合物发生分子间电荷转移总量分别为0.02501 e和0.02777 e.