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O2 and CO binding to a new type of iron(II) porphyrins

✍ Scribed by Yoshio Uemori; Eishin Kyuno

Book ID
108323680
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
186 KB
Volume
138
Category
Article
ISSN
0020-1693

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✍ 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