Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin

被引：81

作者：

Dreuw, A

Dunietz, BD

Head-Gordon, M ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2002年 / 124卷 / 41期

关键词：

D O I：

10.1021/ja026916i

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The relevant excited states in the rapid photodissociation process of hemoglobin and myoglobin are examined by means of time-dependent density functional theory. Our calculations clearly show that the photodissociation is mediated by two repulsive states (5 A- and 3 A-) which cross the lowest excited states (1 A- and 1 A-) at an internuclear Fe-C distance of about 2 Å. Electron detachment/attachment density plots nicely explain the repulsive nature of the 5 A- and 3 A- states. Copyright © 2002 American Chemical Society.

引用

页码：12070 / 12071

页数：2

共 24 条

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