Methyl Cation Affinity (MCA) Values for Phosphanes

Hendrik Zipse (1) , Christoph Lindner (2) , Boris Maryasin (2) , Frank Richter (3)

1 Chemie und Biochemie
2 Chemistry and Biochemistry
3 BayerMaterialScience AG

Methyl cation affinity (MCA) values have been calculated for a variety of phosphanes at the MP2(FC)/6-31+G(2d,p)//B98/6-31G(d) level of theory. The analysis of MCA values for tri-alkyl phosphanes reveals that substituent effects are additive for unbranched and cyclic alkyl substituents, and (with some modification) also for most of the branched alkyl substituents.

Mots clés: Physical Sciences

Hendrik Zipse, Christoph Lindner, Boris Maryasin, Frank Richter. Methyl Cation Affinity (MCA) Values for Phosphanes. Journal of Physical Organic Chemistry, 2010, 23 (11), pp.1036. ⟨10.1002/poc.1726⟩. ⟨hal-00589438⟩