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

Maryasin, Boris and 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

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.

• Item Type: Journal article
• Faculties: Physics; Chemistry and Pharmacy
• Subjects: 500 Science > 530 Physics; 500 Science > 540 Chemistry
• ISSN: 1463-9084
• Alliance/National Licence: This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.
• Language: English