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Selected theoretical methods, basis sets and solvation models have been tested in their ability to predict (31)P 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 (31)P shift predictions require Boltzmann averaging over all accessible conformations in solution.

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