Affiliation:
1. Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong
2. State Key Laboratory for Physical Chemistry of Solid Surfaces & Center for Theoretical Chemistry, Department of Chemistry & Institute of Physical Chemistry, Xiamen University, Xiamen, 361005, China
Abstract
Glycine conformers were investigated with three density functional theory (DFT) methods (B3LYP, PBE1PBE, X3LYP), and the second order Møller–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 long-range and short-range solute–solvent interactions.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
23 articles.
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