Lavarda, Francisco Carlos [UNESP]Galvão, Douglas S.Laks, Bernardo2014-05-272014-05-271992-09-01Synthetic Metals, v. 51, n. 1-3, p. 175-178, 1992.0379-6779http://hdl.handle.net/11449/64261In 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. © 1992.175-178engElectronic propertiesMathematical modelsMolecular structureOxygenPhysical chemistrySolid state physicsCharge transfer mechanismElectronic structureOxygen bondingPolyacetylene chainsPolyacetylenesArtigo10.1016/0379-6779(92)90268-NAcesso restrito2-s2.0-00269121449457018963105073