Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/9483
Title: A theoretical study of potassium cation-glycine (K+-Gly) interactions
Authors: Wong, CHS
Siu, FM
Ma, NL
Tsang, CW
Keywords: Density functional theory
Electrostatic interaction
Glycine
Metal-ligand interaction
Potassium ion
Issue Date: 2002
Publisher: Elsevier Science Bv
Source: Journal of molecular structure : theochem, 2002, v. 588, p. 9-16 How to cite?
Journal: Journal of Molecular Structure: THEOCHEM 
Abstract: The structures and binding affinities of potassium cation (K+) bound complexes of glycine (Gly) are established using a B3-LYP density functional based energetic protocol 'EP(K+)'. Ten stable isomers on the potential energy surface have been located and the most stable mode of binding involves a bidentate interaction between the cation with O=C and -OH. The dipole moment of the glycine ligand plays a dominant role in governing the relative stability of binding modes, while the effect of ligand polarizability plays a less important role. We found that the stabilization energies (raw interaction energies) of these complexes can be well approximated by a linear function of the 'dipole interaction parameter' and 'polarizability interaction parameter'.
URI: http://hdl.handle.net/10397/9483
ISSN: 0166-1280
DOI: 10.1016/S0166-1280(02)00083-0
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