Abstract
Quantum chemical results on the electronic and geometric structures of some novel donor-acceptor polymers containing alternating electrondonating group X (X = CH 2, SiH 2 or GeH 2) and electron-accepting group Y (Y = C = CH 2, C = O, C = CF 2 or C = C(CN) 2) along the conjugated cis-polyacetylene backbone, obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCFCO) method at the MNDO-AM1 level of approximation, are reported. The optimized geometries of the polymers show a strong dependence on the nature of the electron-donating group X. Polymers derived from X = CH 2 or GeH 2 and Y = C=C (CN) 2 are predicted to have bandgap values of less than 1 eV. An analysis of their π-bond order data and the patterns of their frontier orbitals shows these two polymers to have quinoid-like electronic structures, in contrast to the benzenoid-like electronic structures for the rest of the polymers.
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