|
|||||
|
|
Chalcanthrene-fullerene complexes: A theoretical study |
|
| Authors: | A.F. Jalbout Ali Jameel Hameed Medhat Ibrahim |
| Affiliation: | a Instituto de Química, Universidad Nacional Autónoma de México, México D.F., Mexico b Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq c Spectroscopy Department, National Research Centre, Dokki, Cairo, Egypt |
| Abstract: | 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. |
| Keywords: | Chalcanthrenes Fullerenes Interaction energies Structures Frequencies BLYP |
| 本文献已被 ScienceDirect 等数据库收录！ | |