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Science 15 April 1994:
Vol. 264. no. 5157, pp. 397 - 399
DOI: 10.1126/science.264.5157.397
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Articles

Synthesis, Isolation, and Equilibration of 1,9- and 7,8-C70H2

Craig C. Henderson 1, Celeste McMichael Rohifing 1, Kenneth T. Gillen 1, and Paul A. Cahill 1

1 Department 1811, Sandia National Laboratories, Albuquerque, NM 87185-0368, USA.

Equilibration of 1,9- and 7,8-C70H2 has allowed the relative free energy of these isomers to be measured. These "simplest hydrocarbon derivatives of C70" are formed by hydroboration of C70 at room temperature. Analysis of the platinum-catalyzed equilibration of these isomers yielded a relative free energy at 295 kelvin of 1.4 ± 0.2 kilocalories per mole, with the 1,9 isomer being more stable. This value is in excellent agreement with the ab initio HF/6-31 G* calculated energy difference of 1.3 kilocalories per mole, whereas semiempirical calculations gave poor agreement.

Submitted on November 5, 1993
Accepted on February 23, 1994

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Science. ISSN 0036-8075 (print), 1095-9203 (online)