A comparative study of the calculation of Co-59 NMR shielding constants of hexacoordinated diamagnetic Co(III) complexes using DFT-IGLO and DFT-GIAO methods
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AbstractA comparison between the DFT-IGLO and the DFT-GIAO shielding calculation methods is carried out using Co-59 chemical shifts of hexacoordinated diamagnetic cobalt(III) complexes as probes. The results show that the DFT-GIAO method produces shielding constants in better agreement with the experimental values when the same exchange correlation (XC) functional (BECKE/PERDEW) and basis sets are used. It is also shown that the use of the B3LYP XC functional in DFT-GIAO improves the Co-59 Shielding calculation results for 13 Co(III) complexes to <30% deviation to the experimental values for the first time. The calculated chemical shielding range covers 11000 ppm. (C) 1997 Elsevier Science B.V.
All Author(s) ListChan JCC, AuYeung SCF
Journal nameJournal of Molecular Structure: THEOCHEM
Volume Number393
Pages93 - 96
LanguagesEnglish-United Kingdom
Keywordschemical shielding; cobalt; DFT; GIAO; IGLO; transition metal
Web of Science Subject CategoriesChemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL

Last updated on 2021-22-09 at 02:06