KMID : 1059520090530030257
|
|
Journal of the Korean Chemical Society 2009 Volume.53 No. 3 p.257 ~ p.265
|
|
Interaction of Proline with Cu+ and Cu2+ Ions in the Gas Phase
|
|
Lee Gab-Yong
|
|
Abstract
|
|
|
The structures and metal affinities of the binding configurations of Cu+ and Cu2+ to proline have been investigated using the hybrid three-parameter Density Functional Theory(DFT/B3LYP). We found that the metal-proline bonding and the energy ordering of several conformers were very different in Cu+-proline and Cu2+-proline. For Cu+-proline, the ground state structure was found to have a bidentated coordination in which Cu+ was coordinated to the carbonyl oxygen and imino group nitrogen of neutral proline. On the contrary, the ground state structure of Cu2+-proline involves chelation between the two oxygens of the carboxylate group in a zwitterionic proline. The metal ion affinity of proline of the most stable Cu+-proline complex was calculated as 76.0 kcal/mol at 6-311++G(d,p) level, whereas the Cu2+ ion affinity of proline was calculated as 258.5 kcal/mol.
|
|
KEYWORD
|
|
Copper, Proline, Metal ion affinity, Gas phase, DFT calculation
|
|
FullTexts / Linksout information
|
|
|
|
Listed journal information
|
|
|