%0 Journal Article %A Sidorenkova, H. %A Chentit, M. %A Jouaiti, A. %A Terron, G. %A Geoffroy, M. %A Ellinger, Y. %T The diphosphaallene radical anion : EPR an theoretical investigations %J Journal of the Chemical Society. Perkin transactions 2 %@ 0300-9580 %V 1998 %N 1 %P 71-74 %D 1998 %U http://ejournals.ebsco.com/Article.asp?ContributionID=7999577 %R 10.1039/a705392d %U http://archive-ouverte.unige.ch/unige:2771 %X Liquid phase EPR spectra of a diphosphaallenic radical anion have been Recorded after electrochemical reduction of a solution of ArPCPAr in THF at 293 K (Ar = 2,4,6-But3C6H2). The hyperfine coupling interactions of two 31P and one 13C nuclei (in the case of Ar13CPAr) are discussed in the light of AM1 calculations carried out on (ArPCPAr)-, of ab initio calculations performed on the model radical anion (HPCPH)- at the MP2 and MCSCF levels of theory and of DFT calculations on (HPCPH)-. The structure of the radical anion is compared with that of the neutral molecule.