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Issue 1, 1998
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The diphosphaallene radical anion: EPR and theoretical investigations

Abstract

Liquid phase EPR spectra of a diphosphaallenic radical anion have been recorded after electrochemical reduction of a solution of ArP[double bond, length half m-dash]C[double bond, length half m-dash]PAr 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 Ar[double bond, length half m-dash]13C[double bond, length half m-dash]PAr) are discussed in the light of AM1 calculations carried out on (ArP[double bond, length half m-dash]C[double bond, length half m-dash]PAr)˙–, of ab initio calculations performed on the model radical anion (HP[double bond, length half m-dash]C[double bond, length half m-dash]PH)˙– at the MP2 and MCSCF levels of theory and of DFT calculations on (HP[double bond, length half m-dash]C[double bond, length half m-dash]PH)˙–. The structure of the radical anion is compared with that of the neutral molecule.

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Article type: Paper
DOI: 10.1039/A705392D
Citation: J. Chem. Soc., Perkin Trans. 2, 1998,0, 71-74
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    The diphosphaallene radical anion: EPR and theoretical investigations

    H. Sidorenkova, M. Chentit, A. Jouaiti, G. Terron, M. Geoffroy and Y. Ellinger, J. Chem. Soc., Perkin Trans. 2, 1998, 0, 71
    DOI: 10.1039/A705392D

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