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Determination of the orbital and paramagnetic contributions to the 1H and 13C NMR chemical shifts of ruthenium(III) complexes

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F17%3A00095291" target="_blank" >RIV/00216224:14740/17:00095291 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Determination of the orbital and paramagnetic contributions to the 1H and 13C NMR chemical shifts of ruthenium(III) complexes

  • Original language description

    The paramagnetic NMR (pNMR) spectroscopy is becoming crucially important in many areas of research despite the fact that unpaired electrons affect the NMR chemical-shift tensors, the isotropic NMR chemical shifts, and indirect nuclear spin-spin coupling constants [1]. Therefore the resonance frequencies for paramagnetic species lie typically out of the standard chemical-shift ranges for their diamagnetic analogs and the NMR signals are significantly broadened. The observed total NMR chemical shift can be decomposed into temperature-independent orbital term and temperature-dependent paramagnetic term [2]. In this study, the orbital and paramagnetic contributions to the NMR chemical shifts were determined experimentally from the 1H and 13C NMR measurements at various temperatures for a series of ruthenium(III) complexes - Ru(X-acac)3 and Ru(dbm)3 (X = H, Br, Me, NO2; acac = acetylacetonate; dbmH = dibenzoylmethane). The relativistic DFT calculations (two-component SO-ZORA and four-component DKS) were performed to assist with the resonance assignments. [1] J. Autschbach, In D. A. Dixon, Annual Reports in Computational Chemistry, Elsevier, 2015, 11, 3–36. [2] J. Novotný, M. Sojka, S. Komorovsky, M. Nečas, R. Marek, J. Am. Chem. Soc., 2016, 138, 8432–8445.

  • Czech name

  • Czech description

Classification

  • Type

    O - Miscellaneous

  • CEP classification

  • OECD FORD branch

    10402 - Inorganic and nuclear chemistry

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

    2017

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů