Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/71897
Type: Artigo de periódico
Title: Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations
Author: Konstantinova, E
Camilo, A
Barone, PMVB
Dantas, SO
Galvao, DS
Abstract: Cubanes and cubane-based molecular structures attract considerable interest as structural units which represent a new class of materials with remarkable properties. These structures are potentially useful for a variety of industrial applications and, for this reason, deserve detailed study. One of the options is to use cubane-based structures to synthesize a new class of conducting polymers with small energy band gap. In the present work we use the DFT-based methods to perform geometrical optimization and obtain some electronic properties for cubane, cubatriene, saturated and unsaturated oligomers containing different number of cubane and cubatriene building units. Our results indicate that the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) manifests a small decrease with the growing units number for saturated or unsaturated oligomers. This energy difference is strongly dependent on the presence of hydrogen atoms and is greater for unsaturated structures. (C) 2008 Elsevier B.V. All rights reserved.
Subject: Cubane
Cubatriene
Oligomers
DFF
Electronic properties
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2008.07.034
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

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