CALCULATIONS ON THE EFFECT OF TWISTING OF SUBSTITUTENT GROUPS IN SUBSTITUTED BENZENES. $SPECTRA,^{*}$
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Date
1955
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Ohio State University
Abstract
Using semiempirical methods, the transition energies and oscillator strengths of the four long-wavelength singlet-singlet bands in substituted benzenes have been calculated as a function of the angle of twist of the $\pi$-orbital of a substituent group. The corresponding singlet-triplet energies have also been investigated. Three factors enter importantly into the treatment: (a) The functional dependence of the orbital energies on the twist $angle,^{1}$ (b) the degree of mixing of the excited configurations (leading to states corresponding to the $E_{1u}$, $B_{1u}$, $B_{2u}$ states of benzene), (c) the amount of conjugative and inductive interaction of the twisted substitutent group with the ring. Special reference is made to the dimethylanilines.
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Author Institution: Department of Chemistry, Florida State University