Synthesis, isolation, and equilibration of 1,9- and 7,8-C[sub 70]H[sub 2]
Journal Article
·
· Science (Washington, D.C.); (United States)
- Sandia National Laboratories, Albuquerque, NM (United States)
Equilibration of 1,9- and 7,8-C[sub 70]H[sub 2] has allowed the relative free energy of these isomers to be measured. These simplest hydrocarbon derivatives of C[sub 70]' are formed by hydroboration of C[sub 70] at room temperature. Analysis of the platinum-catalyst 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/6-31G calculated energy difference of 1.3 kilocalories per mole, whereas semiempirical calculations gave poor agreement.
- OSTI ID:
- 7243053
- Journal Information:
- Science (Washington, D.C.); (United States), Journal Name: Science (Washington, D.C.); (United States) Vol. 264:5157; ISSN SCIEAS; ISSN 0036-8075
- Country of Publication:
- United States
- Language:
- English
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