Magnetic Resonance in Chemistry · 1999 · 25 citations · 15 references
Natural SciencesChemistryPhysicsOrganic ChemistryQuantum ChemistrySpectroscopyAb Initio MethodsDensity Functional TheoryHyperfine StructureMolecular Orbital TheoryRadical ReactionsDelocalization TheoryElectron DelocalizationEpr StatesOrganic Radical SpectroscopyReductionsSpin Densities In Molecules
The radical anions of various isomers of phenyldiphosphaalkenes were generated by electrochemical and chemical reductions. The resulting EPR spectra in liquid and frozen solutions show that the spin delocalization on the phosphaalkene groups is dependent upon the nature of the isomer. The corresponding spin densities are compared with those predicted by DFT calculations on model diphosphaalkene anions. The role of the bridging group between the two PC bonds was investigated by studying the diphosphaalkene derivatives of diphenyl and furan. Copyright © 1999 John Wiley & Sons, Ltd.
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Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text
Atomic parameters for paramagnetic resonance data
J. R. Morton, K. F. Preston · Journal of Magnetic Resonance (1969) · 1978 · 874 citations
Natural Sciences, Chemistry, Physics +14
Analytica Chimica Acta · 1976 · 207 citations