Conformational preferences of α,α-trehalose in gas phase and aqueous solution

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.     

Determination of the absolute redox potential of Rutin: experimental and theoretical studies

The conditional formal potential, E degrees', of Rutin has been studied by cyclic voltammetry using a Rutin film deposited at the multi-wall carbon nanotubes modified glassy carbon electrode (GCE) as the working electrode in different pH phosphate buffered solutions. The experimental standard redox potential, E degrees, of Rutin is obtained to be 0.88 V versus SHE (Standard Hydrogen Electrode). High-level ab initio calculations have been also performed on a chemical model of Rutin and the absolute reduction potential has been calculated. The theoretical standard reduction potential relative to SHE (0.83 V) is in relatively good agreement with experiment.