title: 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 (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.
authors.affiliation: Department of Chemistry, LMU München, Butenandtstrasse 5-13, D-81377 München, Germany.
authors.forename: Boris
authors.initials: B
authors.lastname: Maryasin
authors.forename: Hendrik
authors.initials: H
authors.lastname: Zipse