A density functional study of iron-porphyrin complexes

被引：69

作者：

Rovira, C ^{[1
]}

Ballone, P ^{[1
]}

Parrinello, M ^{[1
]}

机构：

[1] UNIV PARIS 06,PHYS SOLIDES LAB,F-75252 PARIS 05,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 271卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(97)00492-2

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：

Equilibrium structures for oxygen and carbon monoxide complexes of iron porphyrin (FeP), computed with Car-Parrinello molecular dynamics, are in agreement with experimental data of heme models, In addition, we provide information on binding energies and spin-structure relationships, helping to understand the chemistry of the heme prosthetic group. (C) 1997 Published by Elsevier Science B.V.

引用

页码：247 / 250

页数：4

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