Structures and energetics of Gly-(H2O)(5): Thermodynamic and kinetic stabilities
Calculations are presented for glycine-(H2O)(5) clusters, with glycine in canonical or zwitterionic form. The energies of zwitterionic conformers are calculated to be higher than the canonical ones by 2-4 kcal/mol. The dynamic pathways of canonical <--> zwitterion isomerization are presented, along with the magnitude of the activation barriers. We find that some of the zwitterionic glycine-(H2O)(5) clusters are kinetically stable for experimental observation due to considerable barriers (similar to 9 kcal/mol). (C) 2007 Elsevier B.V. All rights reserved.
- Publisher
- ELSEVIER SCIENCE BV
- Issue Date
- 2008-01
- Language
- English
- Article Type
- Article
- Keywords
ION-DIP SPECTROSCOPY; GAS-PHASE; CONFORMATIONAL LANDSCAPES; GLYCINE ZWITTERION; AQUEOUS-SOLUTION; WATER-MOLECULES; BOUND ANIONS; AMINO-ACIDS; CLUSTERS; SOLVATION
- Citation
CHEMICAL PHYSICS LETTERS, v.451, no.4-6, pp.198 - 203
- ISSN
- 0009-2614
- Appears in Collection
- CH-Journal Papers(저널논문)
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