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Some endohedrally carbon doped C-60 systems: AM1 treatment
Date
2004-06-22
Author
Türker, Burhan Lemi
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Endohedrally carbon doped C-60 systems, nC@C-60, with n = 1, 5, 10, 15 as well as [C@C-60](+2) and [5C@C-60](+2) forms have been subjected to AM I (RHF) type semiempirical quantum chemical analysis. The results indicate that they are stable but endothermic structures. The endohedral dopants have some influence on the molecular orbital properties of the cage and this effect gets more pronounced as the number of dopants increases. Calculated vibrational spectra are presented.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/62267
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/j.theochem.2004.03.026
Collections
Department of Chemistry, Article
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B. L. Türker, “Some endohedrally carbon doped C-60 systems: AM1 treatment,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, pp. 25–31, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62267.