| Abstract: |
| 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. |
| Key words: 1,2,3-triazine, Hydrogen bond, Natural bond orbit, Vertical excitation, Density functional theory. |
| FundProject: |
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| 1,2,3-三氮杂苯-水复合物氢键相互作用 |
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李权* , 黄方千 , 胡竸丹 , 赵可清
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四川师范大学化学与材料科学学院,成都,610066
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| 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. |
| 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 |
| DOI：10.1360/cjcp2006.19(5).401.5 |
| 分类号: |
