Ab Initio Calculations of Co Shielding in Model Complexes
Abstract: Recent ab initio calculations of cobalt NMR shielding show that DFT-GIAO calculations using hybrid functionals are found to reproduce experimental values well. This method is used to calculate the variation of the cobalt NMR shielding tensor of sqaure pyramidal nitrosyl complexes with resp...
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| Format: | Article |
| Language: | English |
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MDPI AG
2002-08-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | http://www.mdpi.com/1422-0067/3/8/873/ |