Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F16%3A00088131" target="_blank" >RIV/00216224:14740/16:00088131 - isvavai.cz</a>
Result on the web
<a href="http://www2.chemia.uj.edu.pl/cttc7/home.shtml" target="_blank" >http://www2.chemia.uj.edu.pl/cttc7/home.shtml</a>
DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data
Original language description
In this contribution, the relativistic DFT calculations are demonstrated to be a powerful tool for interpreting the spin -orbit corrections to 13C and 15N NMR chemical shifts in iridium, platinum, and gold complexes. Interpretations of the paramagnetic 1H and 13C NMR spectra of potential ruthenium-based metallodrugs are demonstrated in the frame of chemical-bond concepts.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA15-09381S" target="_blank" >GA15-09381S: Structure and properties of paramagnetic ruthenium complexes for designing new anticancer drugs</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů