Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

9-2006

Journal or Book Title

Journal of the American Chemical Society

Volume

128

Issue

39

First Page

12835

Last Page

12850

DOI

10.1021/ja062842p

Abstract

Microsolvation and combined microsolvation−continuum approaches are employed in order to examine the structures and relative energies of nonionized (N) and zwitterionic (Z) glycine clusters. Bridging structures are predicted to be the global minima after 3−5 discrete water molecules are included in the calculations. Calculations incorporating electron correlation stabilize the zwitterionic structures by about 7−9 kcal/mol relative to the N structures regardless of the number of discrete water molecules considered. Continuum calculations stabilize the Z structures relative to N structures; this effect decreases as the number of discrete water molecules is increased. Eight water molecules do not appear to fully solvate glycine.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 128 (2006): 12835, doi:10.1021/ja062842p. Copyright 2006 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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