THEORETICAL STUDY OF GLYCINE CONFORMERS
Ke, Hong-Wei（ Hong Kong Univ Sci & Technol, Dept Chem）
Yan, Yi-Jing（ Hong Kong Univ Sci & Technol, Dept Chem）
- 化学化工－已发表论文 
Glycine conformers were investigated with three density functional theory (DFT) methods (B3LYP, PBE1PBE, X3LYP), and the second order Moller-Plesset perturbation theory (MP2) combined with basis sets of 6-31+ G*, aug-cc-pVDZ, and aug-cc-pVTZ. Solvation effects were considered by using polarizable continuum model. Results from B3LYP and X3LYP were in generally good agreement with those of MP2, while PBE1PBE was shown to be inferior for the description of conformational potential energy surfaces. Conformers Ip, IIp, IIn, IIIp, IIIn, and IVn were all found to be low-lying states within 2.0 kcal/mol, with Ip being the global minimum in gas phase. Solvation effects can significantly change the nature of the conformational surfaces of glycine. A proper description of conformational equilibrium demands for a good treatment of both longrange and short-range solute-solvent interactions.