INFLUENCE OF SUBSTITUENTS ON THE STRUCTURE OF THE $^{1}B_{2u}$ STATE OF BENZENE.
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Date
1969
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Publisher
Ohio State University
Abstract
Rotational constants of the first $(^{1}B_{2u})$ excited state of benzonitrile at 4.527 eV have been determined by analysis of the 0-0 band contour, the changes of constants accompanying the transition being $\Delta A = - 0.0063$ and $\Delta C = -0.00122 cm^{-1}$. For mono-derivatives of benzene in which the substituent is axially symmetric (or nearly so) the value of $\Delta A$ reflects changes in the geometry of the phenyl nucleus only. The results for benzonitrile then provide an interesting comparison with benzene $[\Delta A (\equiv \Delta B) =- 0.0086 cm^{-1}]$ and phenol $(\Delta A = -0.01135 cm^{-1})$, since the -OH and -CN substituents are seen to have opposite influence on the structure of excited benzene. The results are discussed on the basis of simple m. o. theory.
Description
Author Institution: Department of Chemistry, University of Western Ontario, London, Ontario; Department of Chemistry, Vanderbilt University