Abstract
Ab initio studies of the interaction of singlet and triplet methylene with tetrahedral P4 (white phosphorus) are reported in which singlet methylene “reacts”, giving three 1:1 species: a P−P insertion adduct, a cyclotriphosphirene product, and an apex adduct. Examination of the potential energy surface reveals the connection of the three “products” through two transition states. The structures found computationally are compared with products reported in two experimental studies of reactions of P4 and nucleophilic (stable) carbenes. These computational results suggest that simple carbene reactions with P4 need to be explored experimentally. Triplet methylene generally does not interact with P4 to give any bonded structures, with one noted exception.
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