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Free keywords:
density functional calculations; NMR specroscopy;nucleophilic substitution; phosphorus; structure elucidation
Abstract:
Competition: A combination of 31P NMR spectroscopic and calculational studies have shown that nucleophilic substitution in the phosphorus–carbon cage compound ClP3(CtBu)2 occurs through competing SN2‐ and AE′‐type reaction pathways (see scheme for model compound ClP3(CH)2). The AE′ mechanism results in the formation of a C2v‐symmetric intermediate prior to release of the chloride ion.