Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes

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Authors	PAWLAK Tomasz MUNZAROVÁ Markéta PAZDERSKI Leszek MAREK Radek
Year of publication	2011
Type	Article in Periodical
Magazine / Source	Journal of Chemical Theory and Computation
MU Faculty or unit	Central European Institute of Technology
Citation
Web	DOI: 10.1021/ct200366n
Doi	http://dx.doi.org/10.1021/ct200366n
Field	Physical chemistry and theoretical chemistry
Keywords	Nuclear magnetic shielding; transition metal; density-functional theory; spin-orbit coupling; solvent effect; relativistic effect; exact-exchange admixture
Attached files	JCTC11_7_3909.pdf
Description	Recently implemented hybrid density-functional methods of calculating nuclear magnetic shielding using the two-component zeroth-order regular approximation (ZORA) approach have been employed for a series of compounds containing heavy transition-metal atoms. In this study we investigate the effects of geometry, exchange-correlation functional, solvent, and scalar-relativistic and spin-orbit corrections on the nuclear magnetic shielding - mainly for 13C and 15N atoms connected to a heavy-atom center. The 13C and 15N NMR chemical shifts are found to be best reproduced by using a B3LYP or PBE0 approach with 30 % and 40-50 % exact-exchange admixtures for the Pt2+ and Au3+ complexes, respectively.
Related projects:	Proteins in metabolism and interaction of organisms with the environment Biomolecular centre CEITEC - Central European Institute of Technology