Hydrogenated fullerenes: Quantitative comparison of theory and experiment
Conference
·
OSTI ID:538989
- Sandia National Lab., Albuquerque, NM (United States); and others
A combined experimental and computational study of C60H2, C60H4, C60H6, and C70H2 has provided fundamental insights into the kinetics and thermodynamics of addition to fullerenes. Hydroboration of C60 and C70 yields hydrogenated products which were separated and characterized. For C60H2, the only isomer observed was the lowest energy structure at all levels of theory. However, the calculated relative energies of regioisomers of C70H2, C60H4 and C60H6 varied significantly with the level of theory applied. Equilibration of C60H4 regioisomers led to the formation of only 1,2,3,4-C60H4, in agreement with HF, but not semiempirical, calculations. Furthermore, equilibration of 7,8- and 1,9-C70H2 led to an experimentally observed AG of 1.4 {+-} 0.2 kcal/mol, in excellent agreement with the HF/6-31G* {Delta}E of 1.3 kcal/mol. For C60H6, the C60Cl6 structure is predicted to be the most stable despite the 1,4-addition pattern present in this molecule that places double bonds in 6,5 ring fusions. The rules for multiple addition to fullerenes are complex.
- OSTI ID:
- 538989
- Report Number(s):
- CONF-960807--
- Country of Publication:
- United States
- Language:
- English
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