Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique

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Published: Mar 31, 2008
DOI: https://doi.org/10.26850/1678-4618eqj.v33.1.2008.p21-27
Keywords:
hetrofullerene, C80, final heat of formation, vibrational spectrum

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Medhat Ibrahim
National Research Centre, Spectroscopy Department, Dokki, Egypt. Ain Shams University, Faculty of Women for Arts, Science, and Education, Cairo, Egypt.
https://orcid.org/0000-0002-9698-0837
Hanan ElHaes
Ain Shams University, Faculty of Women for Arts, Science, and Education, Cairo, Egypt.
https://orcid.org/0000-0002-1234-5431
Ali Jameel Hameed
University of Basrah, College of Science, Basrah, Iraq.
Ali Hashem Essa
University of Basrah, College of Science, Basrah, Iraq.

Abstract

Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the molecules
studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.

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How to Cite
Ibrahim, M., ElHaes, H., Hameed, A. J., & Essa, A. H. (2008). Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique. Eclética Química, 33(1), 21–27. https://doi.org/10.26850/1678-4618eqj.v33.1.2008.p21-27
Issue
Vol. 33 No. 1 (2008): Eclética Química
Section
Original articles
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