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Maryasin, Boris; Zipse, Hendrik (2011): Theoretical studies of 31P NMR spectral properties of phosphanes and related compounds in solution. In: Physical Chemistry, Chemical Physics, Vol. 13, No. 11: pp. 5150-5158




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.