Electronic structure of polyacetylene with bonded oxygen
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In this work we have studied the electronic structure of finite polyacetylene chains with structural oxygen-bonding models following data from 13C-NMR experiments. We have used a combination of Austin Method One and Hydrogenic Atoms in Molecules version 3 methods to perform geometric and spectroscopic calculations. Our results show that the electronically-active states are generally unaffected by the incorporation of oxygen. © 1992.
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Electronic properties, Mathematical models, Molecular structure, Oxygen, Physical chemistry, Solid state physics, Charge transfer mechanism, Electronic structure, Oxygen bonding, Polyacetylene chains, Polyacetylenes
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Inglês
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Synthetic Metals, v. 51, n. 1-3, p. 175-178, 1992.
