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Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT

✍ Scribed by Comba, Peter; Hausberg, Sascha; Martin, Bodo

Book ID
111902370
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
721 KB
Volume
113
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES

About the calculation of exchange coupli
About the calculation of exchange coupling constants in polynuclear transition metal complexes
✍ Eliseo Ruiz; Antonio RodrΓ­guez-Fortea; Joan Cano; Santiago Alvarez; Pere Alemany πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 188 KB

## Abstract The application of theoretical methods based on the density functional theory with hybrid functionals provides good estimates of the exchange coupling constants for polynuclear transition metal complexes. The accuracy is similar to that previously obtained for dinuclear compounds. We pr

Broken symmetry approach to calculation
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes
✍ Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago; Alemany, Pere πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 200 KB πŸ‘ 2 views

The application of broken symmetry density functional calculations to homobinuclear and heterobinuclear transition metal complexes produces good estimates of the exchange coupling constants as compared to experimental data. The accuracy of different hybrid density functional theory methods was teste