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Abstract
As part of our studies of the extremely high sensitivity to substitutients A,B,R, temperature and solvents of phosphorus hyperfine splitting in ESR spectra of β-phosphone nitroxyl radicals ABP(O)CR2N(Î)Bu1, we have studied them theoretically. The conformational composition and spin delocalization in H2(O)CH2N(Î)Í, (ÌåÌ)2P(O)CÌå2N(Î)Ìå and (ÍÎ)2P(O)CÌ˚2N(Î)Bu' has been studied by UHF/6-31G& and MNDO (GAMESS). Solvent effects on conformational equilibrium, rotational and inversion barriers, charge distributions and spin properties of β-phosphone nitroxyl were calculated by SCRF UHF/6-31G* method.
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