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DFT Study of Hydrogen‐Bonded 1,3,5‐Triazine‐Water Complexes
Author(s) -
Li Quan,
Hu JingDan,
Zhao KeQing
Publication year - 2007
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200790200
Subject(s) - chemistry , triazine , hydrogen bond , 1,3,5 triazine , molecule , natural bond orbital , monomer , computational chemistry , density functional theory , crystallography , hydrogen , basis set , polymer chemistry , organic chemistry , polymer
The 1,3,5‐triazine‐water hydrogen bonding interactions have been investigated using the density functional theory B3LYP method and 6‐31++G** basis, obtaining one, two and seven energy minima of the ground states for the 1,3,5‐triazine‐water, 1,3,5‐triazine‐(water) 2 and 1,3,5‐triazine‐(water) 3 complexes respectively. The fully optimized geometries and binding energies were reported for the various stationary points. The global minima of 1,3,5‐triazine‐(water) 2 and 1,3,5‐triazine‐(water) 3 complexes have a hydrogen bond N···H–O and a chain of water molecules, terminated by a hydrogen bond O···H–C. The binding energies are 13.38, 39.52 and 67.79 kJ/mol for the most stable 1,3,5‐triazine‐water, 1,3,5‐triazine‐(water) 2 and 1,3,5‐triazine‐(water) 3 complexes respectively, after the basis set superposition error and zero point energy corrections. The H–O symmetric stretching modes of water in the complexes are red‐shifted relative to those of the monomer water. In addition, the NBO analysis indicates that inter‐molecule charge transfer is 0.02145 e , 0.02501 e and 0.02777 e for the most stable 1:1, 1:2 and 1:3 complexes between 1,3,5‐triazine and water, respectively.