Hydrogen bonding structure and many‐body interactions in 1,3,5‐triazine–(water)3 and 1,2,4‐triazine–(water)3 complexes |
| |
| Authors: | Quan Li Fang‐Qian Huang |
| |
| Institution: | 1. College of Chemistry and Material Science, Sichuan Normal University, Chengdu, Sichuan 610066, People's Republic of ChinaCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu, Sichuan 610066, People's Republic of China;2. College of Chemistry and Material Science, Sichuan Normal University, Chengdu, Sichuan 610066, People's Republic of China |
| |
| Abstract: | 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)3 and 1,2,4‐triazine–(water)3, 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. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
| |
| Keywords: | many‐body interactions 1 3 5‐triazine– (water)3 complexes 1 2 4‐triazine– (water)3 density functional theory |
|
|
