Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: S1.00181 : Proton transfer induced by receding water in Glycine---(Water)$_{2}$ Complex
Author:
We investigate molecular co-operativity in the zwitterionic
configuration of Glycine (Gly) with two proximal water molecules,
Gly---(Water)$_{2}$, by deliberately making one of the water
molecules recede from the remaining complex. The consequent
intra-molecular proton transfer that renders the zwitterionic
configuration into a neutral one is viewed under two scalar field
descriptors: Molecular Electrostatic Potential (MESP), reflecting
the modifications in the environment and the HOMO (highest
occupied molecular orbital) electron density. We quantify the
process further by energetics, through a many-body analysis of
the interaction energy as well as salient IR spectral signatures
associated with the proton-transfer. While we employ the decent
MP2/aug-cc-pvDZ level of theory to seek optimal structures, it is
gratifying that a prescription within density functional theory
(DFT) also provides a reliable description of this process.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.S1.181
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