Magnetic Circular Dichroism Spectrum of Plastocyanin by Calculation

被引：11
|
作者：
Seth, Michael [1 ]
Ziegler, Tom [1 ]
机构：
[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada
来源：
INORGANIC CHEMISTRY | 2009年 / 48卷 / 05期
关键词：
ELECTRONIC-STRUCTURE; BLUE; SPECTROSCOPY; SITE; EPR;
D O I：
10.1021/ic801802v
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The magnetic circular dichroism (MCD) spectrum of the metalloenzyme plastocyanin is calculated using time-dependent density functional theory. The calculation reproduces most of the main features of the experimental spectrum. The calculated spectrum is analyzed to elucidate the contributions to the spectrum and the source of the MCD intensity. As expected, the temperature-dependent MCD intensity is found to be dominant. More surprisingly, contributions from the ground-state mixing with excited states are found to be significant.
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页码：1793 / +
页数：4
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