Hydrogen bonding structure and many-body interactions in 1,3,5-triazine-(water)(3) and 1,2,4-triazine-(water)(3) complexes

摘要

The hydrogen bonding structure and many-body interactions between 1,3,5-triazine (1,2,4-triazine) and three water molecules are studied using the density functional theory (DFT) B3LYP method and 6-31 + +G** basis set. Various structures of 1,3,5-triazine-(water)(3) and 1,2,4-triazine-(water)(3) complexes are investigated, and the seven and eight stable structures are reported for 1,3,5-triazine-(water), and 1,2,4-triazine-(water),, respectively. Many-body analysis is also carried out to obtain relaxation energy and many-body interaction energy (two-, three-, and four-body), and the most stable conformer has the basis set superposition error corrected interaction energy of -92.09 and -99.53 kJ/mol. The two- and three-body interactions have significant contribution to the total interaction energy, whereas the relaxation energy, four-body interactions are very small for 1,3,5-triazine-(water)(3) and 1,2,4-triazine-(water)(3) complexes. (C) 2006 Wiley Periodicals, Inc.