Interpreting the paramagnetic NMR spectra of potential Ru(III) metallodrugs: Synergy between experiment and relativistic DFT calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F16%3A00087989" target="_blank" >RIV/00216224:14740/16:00087989 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jacs.6b02749" target="_blank" >http://dx.doi.org/10.1021/jacs.6b02749</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jacs.6b02749" target="_blank" >10.1021/jacs.6b02749</a>
Alternative languages
Result language
angličtina
Original language name
Interpreting the paramagnetic NMR spectra of potential Ru(III) metallodrugs: Synergy between experiment and relativistic DFT calculations
Original language description
Ruthenium-based compounds are potential candidates for use as anticancer metallodrugs. The central ruthenium atom can be in the oxidation state +2 (e.g., RAPTA, RAED) or +3 (e.g., NAMI, KP). In this study we focus on paramagnetic NAMI analogs of a general structure [4-R-pyH]+trans-[RuIIICl4(DMSO)(4-R-py)]-, where 4-R-py stands for a 4-substituted pyridine. As paramagnetic systems are generally considered difficult to characterize in detail by NMR spectroscopy, we performed a systematic structural and methodological NMR study of complexes containing variously substituted pyridines. The effect of the paramagnetic nature of these complexes on the 1H and 13C NMR chemical shifts was systematically investigated by temperature-dependent NMR experiments and density-functional theory (DFT) calculations.
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
2016
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 the American Chemical Society
ISSN
0002-7863
e-ISSN
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Volume of the periodical
138
Issue of the periodical within the volume
27
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
8432-8445
UT code for WoS article
000379794400026
EID of the result in the Scopus database
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