DFT Study of Hydrogen-Bonded 1,3,5-Triazine-Water Complexes

✍ Scribed by Quan Li; Jing-Dan Hu; Ke-Qing Zhao

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 165 KB
• Volume: 25
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.200790200

✦ Synopsis

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.