Understanding the electronic factors responsible for ligand spin-orbit NMR shielding in transition-metal complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00080688" target="_blank" >RIV/00216224:14740/15:00080688 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/15:00444353
Result on the web
<a href="http://dx.doi.org/10.1021/ct501089z" target="_blank" >http://dx.doi.org/10.1021/ct501089z</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct501089z" target="_blank" >10.1021/ct501089z</a>

Result language
angličtina
Original language name
Understanding the electronic factors responsible for ligand spin-orbit NMR shielding in transition-metal complexes
Original language description
The significant role of the relativistic effects in altering the NMR chemical shifts of light nuclei in heavy-element compounds has been recognized for a long time, however full understanding of this phenomenon in relation to the electronic structure hasnot been achieved. In this study, the recently observed qualitative differences between the platinum and gold compounds in the magnitude and the sign of spin-orbit-induced (SO) nuclear magnetic shielding at the vicinal light atom (13C, 15N), sigmaSO(LA), are explained by the contractions of 6s and 6p atomic orbitals in Au complexes, originating in the larger Au nuclear charge and stronger scalar relativistic effects in gold complexes. This leads to the chemical activation of metal 6s and 6p atomic orbitals in Au complexes and their larger participation in bonding with the ligand, which modulates the propagation of metal-induced SO effects on the NMR signal of the LA via the Spin-Orbit/Fermi Contact (SO/FC) mechanism.
Czech name
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Czech description
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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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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)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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