Work

Effects of Microsolvating Water on the Stability of Zwitterionic vs. Canonical Diglycine

Year: 2014

Type: article

Abstract: We present calculations for diglycine - $(H_2O)_n$ (n = 0-3) to examine the effects of microsolvating water on the relative stability of the zwitterionic vs. canonical forms of the dipeptide. We calculate the structures, energies and Gibbs free energies of the conformers at wB97XD/6-311++G** and MP2/aug-cc-pvdz levels of theory level of theory. We predict that microsolvation by up to three water molecules does not give thermodynamic stability of the zwitterion relative to the canonical forms. Our calculations also suggest that zwitterionic diglycine - $(H_2O)_3$ is not stable kinetically in low temperature gas phase environment.

Source: Bulletin of the Korean Chemical Society

DOI: 10.5012/bkcs.2014.35.3.798

Authors: Ju-Young Kim, Gang-Yeon Won, Sungyul Lee

Institution: Kyung Hee University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funders: National Research Foundation, Korea Institute of Science and Technology Information, National Supercomputing Center, Korea Institute of Science and Technology Information

Award: G4358615426