Issue 11, 2011

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

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

Supplementary files

Article information

Article type
Paper
Submitted
24 Nov 2010
Accepted
18 Jan 2011
First published
10 Feb 2011

Phys. Chem. Chem. Phys., 2011,13, 5150-5158

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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