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Type: Artigo de periódico
Title: Structural and electronic properties of radialenes and related systems
Author: Konstantinova, E
Galvao, DS
Barone, PMB
Dantas, SO
Abstract: The discovery of new allotropic forms of carbon gives rise to a great interest in carbon compounds as building blocks for novel nanostructure materials. Radialenes are homologous series of compounds with a cycloalkane nucleus bound to methylene side groups, with molecular formula C(n)H(n). The series of expanded radialenes of molecular formulae C(2n)H(n) and C(3n)H(n) are obtained by inserting acetylene or diacetylene groups between each pair of methylene units. This paper is a report on the theoretical study of structural, electronic and spectroscopic properties of radialenes, expanded radialenes and related molecular systems. Using semiemperical methods we explore the behavior of pi-electrons along the carbon-rich skeleton. The results for structural parameters are in a good agreement with the available experimental data. The calculated electronic gaps and spatial distribution of frontier orbitals indicate to interesting electrical and nonlinear optical properties of the explored compounds, which may be useful for technological applications. (c) 2005 Elsevier B.V. All rights reserved.
Subject: electronic and structural properties
Country: Holanda
Editor: Elsevier Science Bv
Citation: Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 729, n. 3, n. 203, n. 210, 2005.
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2005.06.005
Date Issue: 2005
Appears in Collections:Unicamp - Artigos e Outros Documentos

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