Instability of the lowest triplet state of benzene under environmental perturbations : zero-field splitting and radiative properties of the spin components |
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| Authors: | Ph J Vergragt JH Van Der Waals |
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| Institution: | Centre for the Study of the Excited States of Molecules, Huygens Laboratorium, University of Leiden , Leiden , The Netherlands |
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| Abstract: | Coupling is considered between the lower 3 B 1u and 3 E 1u states of benzene under the combined influence of substituents and the crystal field. A model is derived in which the value of the E.S.R. parameter E, the orientation of the zero-field axes relative to the molecular frame and the radiative properties of the upper two spin components of the lowest triplet state are interpreted in terms of an electronic wavefunction. With the model the reduced intensity of the 0-0 band relative to the 81 0 band in the phosphorescence spectra of a number of benzene-like systems is explained. Further the radiative properties of the zero-field spin components of toluene in a benzene host are interpreted; in this system the angle between the in-plane zero-field axes and the molecular axes appears to be 74° (±6°). |
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