Publication details

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

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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

Web DOI: 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
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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.
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