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- W24300970 abstract "Both first-order and variational valence bond calculations were made to estimate the ESR hyperfine splittings of the β-protons of cyclobutenyl. The ESR spectrum of the radical has not been obtained; but on the basis of these calculations, it is anticipated that the β-proton splittings will be large and in the range 42g to 101g. The first-order results indicate considerably larger splittings than the variational calculation; this situation was shown to be in marked contrast with another valence bond calculation on a free radical containing β-protons. Possible inequality in the β-proton splittings of cyclobutenyl at low temperatures was also discussed.The dependence of the spin densities of β-protons on π-electron excitation energies (in appropriate free radicals) was discovered and was shown to reduce the size of the β-proton hyperfine splittings. The agreement with experiment was satisfactory.The transformation between the vector-coupling states for an eight electron system and its canonical states was obtained. The canonical states were found to be especially amenable to computer computations, involving the non-overlap, empirical valence bond theory.The reasons for the suitability of the use of vector-coupling functions in configuration interaction in the valence bond theory were discussed. A case was presented in which it appeared desirable to distribute the antisymmetrical spatial components of the ground-statewave function somewhat differently in space than that of the symmetrical spatial components.An anomaly in the ESR spectra of irradiated benzene was deduced from theoretical considerations." @default.
- W24300970 created "2016-06-24" @default.
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- W24300970 date "1967-01-01" @default.
- W24300970 modified "2023-09-27" @default.
- W24300970 title "Some factors which affect the spin densitites of protons, with particular emphasis on the β-protons of cyclobutenyl" @default.
- W24300970 doi "https://doi.org/10.7907/6s0f-1650." @default.
- W24300970 hasPublicationYear "1967" @default.
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