Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F11%3A00053848" target="_blank" >RIV/00216224:14740/11:00053848 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ct200366n" target="_blank" >http://dx.doi.org/10.1021/ct200366n</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct200366n" target="_blank" >10.1021/ct200366n</a>
Alternative languages
Result language
angličtina
Original language name
Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes
Original language 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. The13C 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
7
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
3909-3923
UT code for WoS article
000298118000007
EID of the result in the Scopus database
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