. . . "14740" . "Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes" . . "Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes" . "4"^^ . . "3"^^ . "15"^^ . . . "Marek, Radek" . . . "Pazderski, Leszek" . . "[92C4213B6637]" . "237845" . . "Pawlak, Tomasz" . . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "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."@en . "7" . "http://dx.doi.org/10.1021/ct200366n" . "Munzarov\u00E1, Mark\u00E9ta" . . "Pawlak, Tomasz" . "Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes"@en . . "RIV/00216224:14740/11:00053848!RIV12-MSM-14740___" . . "RIV/00216224:14740/11:00053848" . "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." . . . "000298118000007" . . "P(ED1.1.00/02.0068), P(LC06030), S, Z(MSM0021622413)" . . . "Journal of Chemical Theory and Computation" . . . "Nuclear magnetic shielding; transition metal; density-functional theory; spin-orbit coupling; solvent effect; relativistic effect; exact-exchange admixture"@en . . . "1549-9618" . "Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes"@en . "10.1021/ct200366n" . "12" .