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A comparative study of O2, CO, and NO binding to iron–porphyrin

✍ Scribed by Carme Rovira; Karel Kunc; Jürg Hutter; Pietro Ballone; Michele Parrinello

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
136 KB
Volume
69
Category
Article
ISSN
0020-7608

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✦ Synopsis

Minimum-energy structures of O , CO, and NO iron᎐porphyrin FeP 2 complexes, computed with the Car᎐Parrinello molecular dynamics, agree well with the available experimental data for synthetic heme models. The diatomic molecule induces a ˚Ž . 0.3᎐0.4 A displacement of the Fe atom out of the porphyrin nitrogen N plane and a p doming of the overall porphyrin ring. The energy of the iron᎐diatomic bond increases in Ž . Ž . Ž . the order Fe-O 9 kcalrmol -Fe-CO 26 kcalrmol -Fe-NO 35 kcalrmol . The 2 presence of an imidazole axial ligand increases the strength of the Fe-O and Fe-CO 2 Ž

. bonds 15 and 35 kcalrmol, respectively , with few structural changes with respect to the Ž . Ž . FeP CO and FeP O complexes. In contrast, the imidazole ligand does not affect the 2 energy of the Fe-NO bond, but induces significant structural changes with respect to Ž . the FeP NO complex. Similar variations in the iron᎐imidazole bond with respect to the addition of CO, O , and NO are also discussed.

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