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Electronic structures of the icosahedral C60H60 and C60F60 molecules

✍ Scribed by Jerzy Cioslowski

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 411 KB
Volume: 181
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)90223-v

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✦ Synopsis

Electronic structures of the icosahedral C&H,,, hydrocarbon and its perfhroro analog, C6nF6,,, are examined at the HF/4-31G and HF/6-3 lG** levels. The calculated C-C bond lengths are as large as 1.57 A in C63Hb0 and 1.63 A in CbDF60. The bond lengthening is attributed to the H-H and F-F steric interactions rather than to rehybridization effects. Topological analysis of the electron densities reveals the presence of curved C-C bond paths. In addition, F-F bond paths are found in C,,F,, indicating strong non-bonded interaction between the fluorine atoms. The same conclusion is reached from the calculated energy of the lsodesmic transfluorination reaction involving the C>H,, CzF6, C6c,H60, and C6nF,, molecules.

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