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Issue 11, 2011
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Theoretical studies of 31P NMR spectral properties of phosphanes and related compounds in solution

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Abstract

Selected theoretical methods, basis sets and solvation models have been tested in their ability to predict 31P NMR chemical shifts of large phosphorous-containing molecular systems in solution. The most efficient strategy was found to involve NMR shift calculations at the GIAO-MPW1K/6-311++G(2d,2p)//MPW1K/6-31G(d) level in combination with a dual solvation model including the explicit consideration of single solvent molecules and a continuum (PCM) solvation model. For larger systems it has also been established that reliable 31P shift predictions require Boltzmann averaging over all accessible conformations in solution.

Graphical abstract: Theoretical studies of 31P NMR spectral properties of phosphanes and related compounds in solution

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Publication details

The article was received on 24 Nov 2010, accepted on 18 Jan 2011 and first published on 10 Feb 2011


Article type: Paper
DOI: 10.1039/C0CP02653K
Phys. Chem. Chem. Phys., 2011,13, 5150-5158

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    Theoretical studies of 31P NMR spectral properties of phosphanes and related compounds in solution

    B. Maryasin and H. Zipse, Phys. Chem. Chem. Phys., 2011, 13, 5150
    DOI: 10.1039/C0CP02653K

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