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

Journal Article · Sun Mar 21 00:00:00 EST 2004 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2004.01.103· OSTI ID:15011172

Sun, Yuming; Wang, Hezhou; Zhao, Fuli; Sun, Jinzuo

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.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15011172
• Journal Information: Chemical Physics Letters, Vol. 387, Issue 1-3; Other Information: PBD: 21 Mar 2004; ISSN 0009-2614
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
BONDING
CARBONYLS
CATIONS
CHLOROPHYLL
FUNCTIONALS
HYDROGEN
OXYGEN
PORPHYRINS
RESONANCE
SPIN
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY