Chalcanthrene-fullerene complexes: A theoretical study

被引：23

作者：

Jalbout, A. F. ^{[1
]}

Hameed, All Jameel ^{[2
]}

Jimenez-Fabian, I. ^{[1
]}

Ibrahim, Medhat ^{[3
]}

de Leon, A. ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico

[2] Univ Basrah, Coll Sci, Dept Chem, Basrah, Iraq

[3] Natl Res Ctr, Dept Spect, Cairo, Egypt

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2008年 / 693卷 / 02期

关键词：

chalcanthrenes; fullerenes; interaction energies; structures; frequencies; BLYP;

D O I：

10.1016/j.jorganchem.2007.09.036

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：216 / 220

页数：5

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