Ab Initio Calculations of Co Shielding in Model Complexes
نویسندگان
چکیده
منابع مشابه
Ab initio calculations of Co shielding in model complexes
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 respect to the CoNO geometry and to differing basal ligands. The isotropic shielding is shown to have a large n...
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2002
ISSN: 1422-0067
DOI: 10.3390/i3080873