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Redox potentials of iron—nitrosyl complexes: DFT calculations

✍ Scribed by N. S. Emel’yanova; A. F. Shestakov; N. A. Sanina

Book ID
113079147
Publisher
Springer
Year
2011
Tongue
English
Weight
308 KB
Volume
60
Category
Article
ISSN
1573-9171

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✍ Artur Galstyan; Ernst-Walter Knapp 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 133 KB 👁 1 views

## Abstract Density functional theory (DFT) was combined with solution of the Poisson equation for continuum dielectric media to compute accurate redox potentials for several mononuclear transition metal complexes (TMCs) involving iron, manganese, and nickel. Progress was achieved by altering the B