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Title: The Effect of Axial Mg{sup 2+} Ligation and Peripheral Hydrogen Bonding on Chlorophyll a

Model systems of the chlorophyll a (Chla) molecule were studied using density functional theory. Dependence of structure variation of Chla on the polarity of ligand was described. The hydrogen bonding (H-bond) donated to the 13{sup 1}-keto carbonyl oxygen favors the ionic resonance structure of the 13{sup 1}-keto carbonyl bond. Such a H-bond causes spin density redistribution in anion, and charge transfer in cation from donor of H-bond to the porphyrin plane of Chla because of orbital admixing, which indicates that the spin density of chlorophyll cation could be easily regulated by its peripheral H-bond.
Authors:
; ; ;
Publication Date:
OSTI Identifier:
15011172
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chemical Physics Letters; Journal Volume: 387; Journal Issue: 1-3; Other Information: PBD: 21 Mar 2004
Research Org:
Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
Sponsoring Org:
US Department of Energy (US)
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; BONDING; CARBONYLS; CATIONS; CHLOROPHYLL; FUNCTIONALS; HYDROGEN; OXYGEN; PORPHYRINS; RESONANCE; SPIN ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY