Theoretical and experimental investigations of fullerene derivatives: C{sub 60}H{sub 2}, C{sub 60}H{sub 4}, C{sub 70}H{sub 2} and C{sub 60}(CH{sub 2}){sub 2}
Conference
·
OSTI ID:10155671
- Sandia National Labs., Albuquerque, NM (United States)
- Sandia National Labs., Livermore, CA (United States)
Hydroboration of C{sub 7}0 in toluene yields a 2:1 mixture of 1,9-C{sub 70}H{sub 2} and 7,8-C{sub 70}H{sub 2}. Equilibration of these two isomers in the presence of a Pt catalyst reveals a free energy difference of 1.4 {plus_minus} 0.2 kcal/mol. Whereas semiempirical calculations have been found to predict the energy ordering of many fullerene derivatives incorrectly, ab initio Hartree-Fock (HF) calculations have been found to yield quantitative predictions of experiment. The HF/6-31G* level energy separation of 1,9-C{sub 70}H{sub 2} and 7,8-C{sub 70}H{sub 2} of 1.3 kcal/mol is in excellent agreement with experiment. Relative stabilities of isomers of bis(methano)fullerenes were found to parallel those of analogous C{sub 60}H{sub 4} isomers. Density functional theory (DFT) methods have been tested and are equivalent in accuracy to HF methods if similar basis sets are used. C{sub 60}H{sub 2} and C{sub 60}H{sub 4} can be efficiently produced on larger ({ge} 50 mg) scales with diimide generated from potassium azodicarboxylate and acetic acid in o-dichlorobenzene.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 10155671
- Report Number(s):
- SAND--93-2581C; CONF-940411--22; ON: DE94012727; BR: GB0103012
- Country of Publication:
- United States
- Language:
- English
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