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- W2170596583 endingPage "1495" @default.
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- W2170596583 abstract "The NMR properties (chemical shift and spin-spin coupling constants) of (129)Xe in covalent compounds and weakly bound complexes have been investigated by DFT methods including relativistic effects. For covalent species, a good agreement between experimental and calculated results is achieved without scalar relativistic effects, but their inclusion (with a triple-zeta, double-polarization basis set) leads to some improvement in the quality of the correlation. The spin-orbit coupling term has a significant effect on the shielding constant, but makes a small contribution to the chemical shift. Coupling constants contain substantial contributions from the Fermi contact and paramagnetic spin-orbit terms; unlike light nuclei the spin-dipole term is also large, whereas the diamagnetic spin-orbit term is negligible. For van der Waals dimers, the dependence of the xenon chemical shift and anisotropy is calculated as a function of the distance. Small (<1 Hz) but non-negligible through-space coupling constants between (129)Xe and (13)C or (1)H are predicted. Much larger couplings, of the order of few Hz, are calculated between xenon and (17)O in a model silicate residue." @default.
- W2170596583 created "2016-06-24" @default.
- W2170596583 creator A5056616942 @default.
- W2170596583 creator A5067392756 @default.
- W2170596583 date "2003-03-13" @default.
- W2170596583 modified "2023-10-16" @default.
- W2170596583 title "DFT Study of the NMR Properties of Xenon in Covalent Compounds and van der Waals Complexes—Implications for the Use of 129Xe as a Molecular Probe" @default.
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- W2170596583 doi "https://doi.org/10.1002/chem.200390168" @default.
- W2170596583 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12658645" @default.
- W2170596583 hasPublicationYear "2003" @default.
- W2170596583 type Work @default.