The electronic structure of polydiacetylenes: cyclic versus linear models |
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Authors: | K Balasubramanian DR Yarkony |
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Institution: | Department of Cheimstry, The Johns Hopkins University, Baltimore, Maryland 21218, USA |
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Abstract: | The electronic structure of polydiacetylenes is investigated with SCF calculations as a function of backbone structure and chain length. The first dipole-allowed excitation (band gap) is red-shifted for the transformation from polydiacetylene (PDA) to polybutatriene (PBT) for cyclic chains The band gap for linear chains is blue-shifted for short chains, for linear chains containing 36 (or more) carbon atoms the band gap is red-shifted. |
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