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Theoretical studies of selected C60H2 and C70H2 isomers

โœ Scribed by Craig C. Henderson; Celeste McMichael Rohlfing; Paul A. Cahill

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
467 KB
Volume
213
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Semi-empirical UNDO methods predict that 2 of 23 structurally distinct C6& isomers and 4 of 143 C7uH2 isomers have particularly low heats of formation. These isomers represent either 1 ,t-addition across a 6: 6-ring fusion or 1,4-addition across a ii-ring, with both hydrogens externally bound. Fully optimized ab initio structures are computed for these low-lying isomers at the Hartree-Fock level using 3-2 1 G and 6-3 1 G* basis sets. For C&I1, all three methods agree on the isomer ordering, and the lowest energy structure is also the only one that has been observed experimentally. The energy separations among the lowest four CI,-,Hz isomers are found to be quite small, but only the ab initio ordering is consistent with experimental results.

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