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Chalcanthrene–fullerene complexes: A theoretical study by A.F. Jalbout; Ali Jameel Hameed; I. Jimenez-Fabian; Medhat Ibrahim; A. de Leon is a Chemistry article available to read on EtoBox.

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In this work we have considered a series of 10 chalcanthrenes-fullerene complexes that were studied by the BLYP density functional theory (DFT) approach. A complete series of chalcanthrenes (C 12 H 8 XY, in which X, Y = O, S, Se, Te) where computed in several combinations in order to demonstrate the effect of structural changes on the electronic properties of the complexes under consideration. The optimized geometries, dissociation energies, and vibrational spectra of the chalcanthrenes-fullerene complexes are reported.

Who reads Chalcanthrene–fullerene complexes: A theoretical study?

Author

A.F. Jalbout; Ali Jameel Hameed; I. Jimenez-Fabian; Medhat Ibrahim; A. de Leon

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0022-328X)

Published

2008

Language

EN

Field

Chemistry (Physical Sciences)