Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Electronic Structure of the 1-(Benzoyloxy)ethyl Radical
Nozomu UchidaTomoo ShiomiKiyokazu ImaiHiroshi Tatewaki
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1993 Volume 66 Issue 11 Pages 3142-3152

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Abstract

In the polymerization of vinyl benzoate, the tacticity of the obtained polymer is changed toward less isotactic by UV irradiation. To explain this phenomenon, it was assumed that the growing terminal of the polymer was excited by UV irradiation and that the coplanarity of the vinyl benzoates was broken. It was thus naturally concluded that the existence of a twisted radical reduced the isotacticity. To examine the above assumption, the electronic structures of the ground and excited states of 1-(benzoyloxy)ethyl radical () were studied as a model of the growing terminal of the polymer by ab initio SCF and CI calculations. The present calculation, however, showed that the planer structure was stable in both the ground and excited states.

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© 1993 The Chemical Society of Japan
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