摘要
有 6-31++G** 基础的密度功能的理论 B3LYP 方法被用来为 1,2,3-triazine- 优化扎根的状态的几何学(H <SUB>2</SUB > O )<SUB > n </SUB>(n=1,2,3 ) 建筑群。所有计算显示处于扎根的状态的 1,2,3-triazine-water 建筑群有强壮的结合氢的相互作用，和建筑群有 N 惊讶氢债券和被一张 O HC 氢契约终止的水分子的链是最稳定的。拉长建筑群的模式的 HO 相对单体的是转移红的。另外，自然契约轨道(NBO ) 分析显示分子间的起诉在 1,2,3-triazine 之间转，水分别地为最稳定的 1:1， 1:2 和 1:3 建筑群是 0.0222e， 0.0261e 和 0.0273e。第一件汗衫(n， *) 单体 1,2,3-triazine 的垂直刺激精力和 1,2,3-triazine- 的结合氢的建筑群(H <SUB>2</SUB > O )<SUB > n </SUB> 被时间依赖者密度调查功能的理论。
Density functional theory B3LYP method with 6-31＋＋G＊＊ basis was used to optimize the geometries of the ground states for 1,2,3-triazine-（H2O）n（n=1,2,3） complexes. All calculations indicate that the 1,2,3- triazine-water complexes in the ground states have strong hydrogen-bonding interaction, and the complex having a N… .H-O hydrogen bond and a chain of water molecules which is terminated by a O. … .H-C hydrogen bond is the most stable. The H-O stretching modes of complexes are red-shifted relative to that of the monomer. In addition, the Natural bond orbit （NBO） analysis indicates that the intermolecular charge transfer between 1,2,3-triazine and water is 0.0222e, 0.0261e and 0.0273e for the most stable 1：1, 1：2 and 1：3 complexes, respectively. The first singlet （n, π＊） vertical excitation energy of the monomer 1,2,3-triazine and the hydrogen-bonding complexes of 1,2,3-triazine-（H2O）n were investigated by time-dependent density functional theory.
关键词
1
2
3-三氮杂苯
氢键
自然键轨道
垂直激发能
密度泛函理论
1,2,3-triazine, Hydrogen bond, Natural bond orbit, Vertical excitation, Density functional theory.
