期刊
JOURNAL OF ORGANOMETALLIC CHEMISTRY
卷 693, 期 2, 页码 216-220出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2007.09.036
关键词
chalcanthrenes; fullerenes; interaction energies; structures; frequencies; BLYP
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 (C12H8XY, 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. (C) 2007 Elsevier B.V. All rights reserved.
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