$n$ ORBITAL ROTATION IN THE LOWEST TRIPLET STATE OF BENZOPHENONE

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1981

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Ohio State University

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We report measurements of the zero-field and high-field optically-detected magnetic resonance and ENDOR spectra of 3(nΠ) benzophenone-‘17O.d10 in the single crystal host 4,4dibromodiphenylether. The date provide values for both the principal components and the directions of the principal axes of the 17O hpyerfine (A0) and quadrupole (P0) tensors of the lowest triplet state, information which bears directly on the question of n electron delocalization in this prototype system. Somewhat to our surprise, we find that the transverse principal axes of A0 are not parallel to the corresponding symmetry axes of the C1C(O)−C1 fragment in the guest molecule; i.e., that the n orbital is rotated out of the carbonyl plane. The possible origins of this effect, as well as its consequences for the photochemical and photophysical behaviour of other carbonyl-containing molecules, will be discussed.

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