Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00080968" target="_blank" >RIV/00216224:14740/15:00080968 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/15:00450027 RIV/70883521:28610/15:43873180
Result on the web
<a href="http://dx.doi.org/10.1039/C5CP04214C" target="_blank" >http://dx.doi.org/10.1039/C5CP04214C</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C5CP04214C" target="_blank" >10.1039/C5CP04214C</a>
Alternative languages
Result language
angličtina
Original language name
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
Original language description
The role of various factors (structure, solvent, and relativistic treatment) was evaluated for square-planar 4d and 5d transition-metal complexes. The DFT approach for calculating the structures was calibrated using a cluster approach and compared to X-ray geometries, with the PBE0 functional (def2-TZVPP basis set) providing the best results, followed closely by the hybrid TPSSH and the MN12SX functional. Calculations of the NMR chemical shifts using the two-component (2c, Zeroth-Order Regular Approximation as implemented in ADF package) and four-component (4c, Dirac-Coulomb as implemented in ReSpect code) relativistic approaches were performed to analyze and demonstrate the importance of solvent corrections (2c) as well as a proper treatment of relativistic effects (4c).
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)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
38
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
24944-24955
UT code for WoS article
000361697400043
EID of the result in the Scopus database
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