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Issue 0, 1974
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Theoretical study of the structure of some trigonal radicals

Abstract

Ab initio SCF MO calculations are described for the radicals CH3, CCl3, CF3, SiH3, SiCl3, SiF3, PH+3, PCl+3 and PF+3. The calculated optimized geometries follow the prediction of Pauling using electronegativity arguments, and the calculated hyperfine coupling constants are in moderate agreement with the experimental values.

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Article type: Paper
DOI: 10.1039/F29747000167
Citation: J. Chem. Soc., Faraday Trans. 2, 1974,70, 167-170
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    Theoretical study of the structure of some trigonal radicals

    L. J. Aarons, I. H. Hillier and M. F. Guest, J. Chem. Soc., Faraday Trans. 2, 1974, 70, 167
    DOI: 10.1039/F29747000167

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