Abstract
Model systems of the chlorophyll a (Chl a) molecule were studied using density functional theory. Dependence of structure variation of Chl a on the polarity of ligand was described. The hydrogen bonding (H-bond) donated to the 13 1-keto carbonyl oxygen favors the ionic resonance structure of the 13 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 Chl a because of orbital admixing, which indicates that the spin density of chlorophyll cation could be easily regulated by its peripheral H-bond.
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