The effect of axial Mg2+ ligation and peripheral hydrogen bonding on chlorophyll a

被引：15
|
作者：
Sun, YM
Wang, HZ
Zhao, FL
Sun, JZ
机构：
[1] Yantai Univ, Dept Phys, Yantai 264005, Peoples R China
[2] Sun Yat Sen Univ, State Key Lab Optoelectron Mat & Technol, Guangzhou 510275, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 387卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2004.01.103
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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(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 Chla because of orbital admixing, which indicates that the spin density of chlorophyll cation could be easily regulated by its peripheral H-bond. (C) 2004 Elsevier B.V. All rights reserved.
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收藏
页码：12 / 16
页数：5
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