摘要
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.
The optimized geometries of the ground states for several 1,3,5-triazine-（H2O）n （ n = 2,3） complexes have been obtained at density functional theory B3LYP/6-31 ＋ ＋ G^＊＊ level and MP2/6-31 ＋ ＋ G^＊＊ level. All calculations indicate that the 1,3,5-triazine-water complexes in the ground states have strong hydrogen bonding interaction, and the most stable structure have an N…H-O hydrogen bond and a chain of water molecules, which is terminated by a O…H-C hydrogen bond. The H-O stretching modes of complexes are red-shifted relative to those of the monomer. In addition, the NBO analysis indicates that inter-molecule charge transfer is 0.02501 e and 0.02777 e for the most stable 1：2 and 1：3 complex between 1.3.5-triazine and water, respectively.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2008年第5期1175-1179,共5页
Journal of Atomic and Molecular Physics
基金
四川省青年科技基金(06ZQ026-019)
四川师范大学科研创新团队基金(025156)
关键词
1
3
5-三氮杂苯
氢键
密度泛函理论
1,3,5-triazine, hydrogen bond, density functional theory
