Revisiting the putative ferryl tilting mode of oxidized cytochrome c oxidase with density functional vibrational analyses of model complexes

被引：12

作者：

Ghosh, A ^{[1
]}

Skancke, A ^{[1
]}

机构：

[1] Univ Tromso, Fac Sci, Dept Chem, N-9037 Tromso, Norway

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 50期

关键词：

D O I：

10.1021/jp982232e

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：

Full vibrational analyses have been carried out on Fe(IV)=O model complexes using energy second derivatives obtained with nonlocal density functional theory. The calculations are consistent with a controversial proposal that a 356 cm(-1) band in the resonance Raman spectrum of oxidized cytochrome c oxidase, which exhibits an O-18 downshift of -14 cm(-1), is a ferryl tilting mode.

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页码：10087 / 10090

页数：4

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