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Molecular geometries and heats of formation of C60 and C70 as computed by MM2-87

✍ Scribed by Mark Froimowitz

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 404 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120911

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✦ Synopsis

MM2-87 calculations have been performed on Cm (buckminsterfullerene; footballene) and C,, with full energy minimization. The steric energies for C,, and C,, were computed to be 179.9 and 177.9 kcal/mol, respectively. The heats of formation for C,, and C70 were computed to be 519.8 and 582.6 kcal/mol, respectively. On a per carbon atom basis, C7(] is found to be more stable than C, . The two bond lengths for C, were computed to be 1.393 and 1.444 A. Eight different bond lengths were found for C,,, ranging from 1.386 to 1.452 A. Bond angles, dihedral angles, and moments of inertia are also reported for the compounds.

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