Ab Initio Calculations of Co Shielding in Model Complexes

International Journal of Molecular Sciences

关键词: ⁵⁹Co;    NMR shielding;    DFT;    ab initio calculations;    NO;   

DOI  :  10.3390/i3080873

来源: mdpi

【 摘 要 】

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 negative derivative with respect to CoX distance where X is a ligating atom.; the derivative with respect to NO distance is smaller but still significant. The zz component where z is along the CoN(NO) bond is more sensitive to the basal ligands but the other two principal components are sensitive to the CoNO geometry.

【 授权许可】

CC BY   
© 2002 by MDPI (http://www.mdpi.org).