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    Quan Li, Fang-qian Huang, Jing-dan Hu, Ke-qing Zhao. Hydrogen-bonding Interaction of 1,2,3-triazine-waters Complexes[J]. Chinese Journal of Chemical Physics , 2006, 19(5): 401-405. DOI: 10.1360/cjcp2006.19(5).401.5
    Citation: Quan Li, Fang-qian Huang, Jing-dan Hu, Ke-qing Zhao. Hydrogen-bonding Interaction of 1,2,3-triazine-waters Complexes[J]. Chinese Journal of Chemical Physics , 2006, 19(5): 401-405. DOI: 10.1360/cjcp2006.19(5).401.5

    Hydrogen-bonding Interaction of 1,2,3-triazine-waters Complexes

    • 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.
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