Hydrogen-bonding Interaction of 1,2,3-triazine-waters Complexes
Hydrogen-bonding Interaction of 1,2,3-triazine-waters Complexes
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DOI：
10.1360/cjcp2006.19(5).401.5
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发表时间：
2006-10
影响因子：
1
通讯作者：
Quan Li;Fang Huang;Jing‐Dan Hu;K. Zhao
中科院分区：
文献类型：
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作者：
Quan Li;Fang Huang;Jing‐Dan Hu;K. Zhao
采用6-31++G**基密度泛函B3LYP方法对1,2,3-三嗪-(H2O) n （n=1,2,3）配合物的基态几何结构进行了优化。计算结果表明，1,2,3-三嗪-水配合物在基态下具有较强的氢键相互作用，具有N - HO氢键和以O - HC氢键终止的水分子链的配合物最稳定。与单体相比，配合物的HO拉伸模式发生了红移。此外，自然键轨道（NBO）分析表明，对于最稳定的1:1、1:2和1:3配合物，1,2,3-三嗪与水之间的分子间电荷转移量分别为0.0222e、0.0261e和0.0273e。利用时变密度泛函理论研究了1,2,3-三嗪单体和1,2,3-三嗪-(H2O) n氢键配合物的第一单重态（n, *）垂直激发能。
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 HO hydrogen bond and a chain of water molecules which is terminated by a O HC hydrogen bond is the most stable. The HO 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, *) 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.