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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 3
BKCSDE 35(3)
March 20, 2014 

 
Title
Effects of Microsolvating Water on the Stability of Zwitterionic vs. Canonical Diglycine
Author
Ju-Young Kim, Gang-Yeon Won, Sungyul Lee*
Keywords
Diglycine, Microsolvation, Zwitterion
Abstract
We present calculations for diglycine – (H2O)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 – (H2O)3 is not stable kinetically in low temperature gas phase environment.
Page
798 - 804
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