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Issue 2, 2011
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51V NMR parameters of VOCl3: static and dynamic density functional study from the gas phase to the bulk

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Abstract

51V NMR parameters have been calculated for VOCl3, the reference compound in 51V NMR spectroscopy, in order to capture environmental effects in both the neat liquid and the solid state. Using a combination of periodic geometry optimizations and Car–Parrinello molecular dynamics simulations with embedded cluster NMR calculations, we are able to test the ability of current computational approaches to reproduce 51V NMR properties (isotropic shifts, anisotropic shifts and quadrupole coupling constants) in the gas, liquid and solid states, for direct comparison with liquid and solid-state experimental data. The results suggest that environmental effects in the condensed phases can be well captured by an embedded cluster approach and that the remaining discrepancy with experiment may be due to the approximate density functionals in current use. The predicted gas-to-liquid shift on the isotropic shielding constant is small, validating the common practice to use a single VOCl3, molecule as reference in 51V NMR computations.

Graphical abstract: 51V NMR parameters of VOCl3: static and dynamic density functional study from the gas phase to the bulk

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Publication details

The article was received on 14 Jul 2010, accepted on 04 Oct 2010 and first published on 29 Oct 2010


Article type: Paper
DOI: 10.1039/C0CP01176B
Citation: Phys. Chem. Chem. Phys., 2011,13, 619-627
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    51V NMR parameters of VOCl3: static and dynamic density functional study from the gas phase to the bulk

    R. Bjornsson, H. Früchtl and M. Bühl, Phys. Chem. Chem. Phys., 2011, 13, 619
    DOI: 10.1039/C0CP01176B

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