An STO-3G investigation of barriers to rotation in model systems for aromatic polycarbonates |
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Authors: | DT Clark HS Munro |
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Institution: | Department of Chemistry, University of Durham, South Road, Durham City, Great Britain |
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Abstract: | Non-empirical, STO-3G, and semi-empirical, MNDO, calculations have been performed to investigate the rigid rotation of the phenyl group in phenyl carbonic acid, as a model for Bisphenol A polycarbonate. The MNDO results predict a barrier to rotation of ~55 kcal mole?1, a factor of ~2 greater than that for the STO-3G computations. Analysis of the relevant orbital energies dictates that the lowest excited state of phenyl carbonic acid is . |
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