| PAWLAK, Tomasz, Markéta MUNZAROVÁ, Leszek PAZDERSKI a Radek MAREK. Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes. Journal of Chemical Theory and Computation. ACS, 2011, roč. 7, č. 12, s. 3909-3923. ISSN 1549-9618. Dostupné z: https://dx.doi.org/10.1021/ct200366n. |
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@article{957119,
author = {Pawlak, Tomasz and Munzarová, Markéta and Pazderski, Leszek and Marek, Radek},
article_number = {12},
doi = {http://dx.doi.org/10.1021/ct200366n},
keywords = {Nuclear magnetic shielding; transition metal; density-functional theory; spin-orbit coupling; solvent effect; relativistic effect; exact-exchange admixture},
language = {eng},
issn = {1549-9618},
journal = {Journal of Chemical Theory and Computation},
title = {Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes},
url = {http://dx.doi.org/10.1021/ct200366n},
volume = {7},
year = {2011}
}
TY - JOUR
ID - 957119
AU - Pawlak, Tomasz - Munzarová, Markéta - Pazderski, Leszek - Marek, Radek
PY - 2011
TI - Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes
JF - Journal of Chemical Theory and Computation
VL - 7
IS - 12
SP - 3909-3923
EP - 3909-3923
PB - ACS
SN - 15499618
KW - Nuclear magnetic shielding
KW - transition metal
KW - density-functional theory
KW - spin-orbit coupling
KW - solvent effect
KW - relativistic effect
KW - exact-exchange admixture
UR - http://dx.doi.org/10.1021/ct200366n
L2 - http://dx.doi.org/10.1021/ct200366n
N2 - 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.
ER -
PAWLAK, Tomasz, Markéta MUNZAROVÁ, Leszek PAZDERSKI a Radek MAREK. Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes. \textit{Journal of Chemical Theory and Computation}. ACS, 2011, roč.~7, č.~12, s.~3909-3923. ISSN~1549-9618. Dostupné z: https://dx.doi.org/10.1021/ct200366n.
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