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O 2 and CO Binding to Tetraaza-Tripodal-Capped Iron(II) Porphyrins

✍ Scribed by Ruzié, Christian; Even, Pascale; Ricard, David; Roisnel, Thierry; Boitrel, Bernard


Book ID
121016490
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
478 KB
Volume
45
Category
Article
ISSN
0020-1669

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A comparative study of O2, CO, and NO bi
✍ Carme Rovira; Karel Kunc; Jürg Hutter; Pietro Ballone; Michele Parrinello 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 136 KB

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