Diphosphaallene radical anion

In the next section we review some of the theoretical and practical details of the BOVB method. In particular we consider means by which much larger calculations may be attempted. In section 3, we present some illustrative calculations to expose the properties of BOVB wavefunctions and familiarize the reader with the BOVB description of electronic structure. This is followed by a description of some recent calculations on the pseudohalide acid HCS2N3 and a large diphosphaallene radical anion. We conclude by summarizing the strengths and weaknesses of the BOVB method as a general quantum chemical tool and suggest areas for future development. 

Many computational and EPR studies have been performed on a range of various radical anions. The liquid-phase EPR of a diphosphaallenic radical anion, generated from the electrochemical reduction of a solution of ArP=C=PAr (39) in THE, has... 

Diphosphaallene derivatives ArP=C=PAr are peculiar compounds because of the presence of the two orthogonal carbon-phosphorus double bonds. Those compounds were transformed into cation radicals upon electrochemical or chemical one-electron oxidation. As found, the unpaired electron is located on a molecular orbital constituted mainly of a p-orbital of each phosphorus atom and a p-orbital of the carbon atom (Chentit et al. 1997 Alberti, Benaglia et al. 1999). Upon electrochemical or chemical reduction, aromatic phos-phaallene derivatives yield anion radicals. These species have two equivalent phosphorus... 

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