Publication details

Prediction of relativistic NMR chemical shifts in various heavy transition-metal complexes



Year of publication 2013
Type Appeared in Conference without Proceedings
MU Faculty or unit

Faculty of Science

Description The amount of exact-exchange admixture in hybrid GGA functionals (e.g., PBE0) is the key for precise prediction of NMR chemical shifts in transition metal complexes. It was calibrated relative to experiment for platinum(II), platinum(IV) and iridium(III), palladium(II), and gold(III) complexes. With the 40% of exact exchange in PBE0 functional (PBE0-40), we are able to predict the 13C and 15N NMR chemical shifts with RMSDs from experiment of about 1-2 ppm (compared to RMSDs about ~4-7 ppm for standard hybrid GGA functionals).
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