Conclusions
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1.
The electronic structures of PH3 +, PMe3 + and PCl3 + cation-radicals have been analyzed through localized density components. The spin density distribution in these systems can be described in terms of electron localization on the various atoms and bonds.
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2.
The bs(PX) spin localization terms have zero value at the P nucleus, and make zero contribution to Ap. In interpreting the isotropic distribution at the P nucleus, attention can be fixed on n(P), the localized density component corresponding to unpaired electron localization on the P atom.
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3.
Calculated ρ′sPsP vsϕ XPX curves proved to be essentially different from those used in estimatingϕ XPX through the Atkins-Symons model.
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 10, pp. 2293–2297, October, 1978.
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Zuev, M.B., Morozova, I.D., Il'yasov, A.V. et al. The relation between structure and spin density distribution in PH3 +, P(CH3)3 +, and PCl3 + cation-radicals. Russ Chem Bull 27, 2029–2033 (1978). https://doi.org/10.1007/BF00946520
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DOI: https://doi.org/10.1007/BF00946520