Title of article
A density functional study of iron-porphyrin complexes
Author/Authors
Rovira، نويسنده , , Carme and Ballone، نويسنده , , Pietro and Parrinello، نويسنده , , Michele، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
4
From page
247
To page
250
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1781031
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