TY - JOUR AU - Sidorenkova, H. AU - Chentit, M. AU - Jouaiti, A. AU - Terron, G. AU - Geoffroy, M. AU - Ellinger, Y. TI - The diphosphaallene radical anion : EPR an theoretical investigations PY - 1998 JF - Journal of the Chemical Society. Perkin transactions 2 JA - J. Chem. Soc. Perkin trans. 2 SN - 0300-9580 VL - 1998 IS - 1 SP - 71 EP - 74 L1 - http://www.rsc.org/CFmuscat/intermediate.cfm?FURL=/ej/P2/1998/D9705392.PDF L3 - http://ejournals.ebsco.com/Article.asp?ContributionID=7999577 M3 - 10.1039/a705392d UR - http://dx.doi.org/10.1039/a705392d N2 - 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. ID - 34 ER -