Conformational preferences of α,α-trehalose in gas phase and aqueous solution |
| |
Authors: | Sandra CC Nunes AJ Lopes Jesus M João Moreno |
| |
Institution: | a Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal b Faculty of Pharmacy, University of Coimbra, 3004-295 Coimbra, Portugal |
| |
Abstract: | This work presents an investigation on the conformational preferences of α,α-trehalose in gas phase and aqueous solution. Eighty-one systematically selected structures were studied at the B3LYP/6-311++G(d,p)//B3LYP/6-31G(d) level, giving rise to 40 unique conformers. The 19 lower energy structures and some selected other were further re-optimized at the B3LYP/6-311++G(d,p) level. The main factors accounting for the conformer’s stability were pointed out and discussed. NBO and QTAIM analyses were performed in some selected conformers in order to address the anomeric and exo-anomeric effects as well as intramolecular hydrogen bonding. The effect of solvent water on the relative stability of the conformers was accounted for by applying the conductor-like polarizable continuum model, CPCM. |
| |
Keywords: | Trehalose Conformational study Gas phase Aqueous solution DFT CPCM |
本文献已被 ScienceDirect 等数据库收录! |
|