The ab initio study and NBO analysis of the solvent dielectric constant effects and the implicit water molecules on the structural stability of the 1-(6-chloroquinoxalin-2-yl)-2-(4-(trifluoromethyl)-2,6-dinitrophenyl) hydrazine |
| |
Authors: | M Noei S Suzangarzadeh S Golshani A Tahan |
| |
Institution: | 1.Department of Chemistry, Mahshahr Branch,Islamic Azad University,Mahshahr,Iran;2.Department of Chemistry, ShahreRey Branch,Islamic Azad University,Tehran,Iran;3.Department of Chemistry, ShahreRey Branch,Islamic Azad University, Young Researchers Club,Tehran,Iran;4.Semnan Branch,Islamic Azad University,Semnan,Iran |
| |
Abstract: | Ab initio molecular orbital (MO) and density functional theory (DFT) methods were used to analyze the structure and the relative
stability of 1-(6-chloroquinoxalin-2-yl)-2-(4-(trifluoromethyl)-2,6-dinitrophenyl) hydrazine in gas phase and the different
solvent media. The effects of solvent dielectric constant and the implicit water molecules were investigated on the structural
stability and intramolecular interactions. All used methods revealed that by the increase of solvent dielectric constant,
the relative stability of the considered compound increase. Hence, the most stable structure is perceived in aqueous solution.
Furthermore, natural bond orbital (NBO) analysis demonstrated that in the presence of implicit water molecules, the lone pair
electrons of nitrogen have the most contribution in the resonance interactions of the aromatic rings and their stability.
These facts may be the probable reasons behind the structural stability of the considered structure in the water solution
based on energetic data and NBO analysis at the microscopic level. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|