Methyl Cation Affinity (MCA) Values for Phosphanes
Résumé
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.
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