Electronic structure of polyacetylene with bonded oxygen

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Data

1992-09-01

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Coorientador

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Resumo

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.

Descrição

Palavras-chave

Electronic properties, Mathematical models, Molecular structure, Oxygen, Physical chemistry, Solid state physics, Charge transfer mechanism, Electronic structure, Oxygen bonding, Polyacetylene chains, Polyacetylenes

Idioma

Inglês

Como citar

Synthetic Metals, v. 51, n. 1-3, p. 175-178, 1992.

URI

http://hdl.handle.net/11449/64261

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Bauru - FC - Faculdade de Ciências