Isomers of C[sub 60]H[sub 36] and C[sub 70]H[sub 36]
- Rice Univ., Houston, TX (United States)
The molecular mechanics program MM3 and ab initio self-consistent-field (SCF) calculations are used to study the hydrogenated fullerenes C[sub 60]H[sub 36] and C[sub 70]H[sub 36]. Researchers have focused their search for the lowest energy structure of C[sub 60]H[sub 36] on two isomers: one with T symmetry and the other with T[sub h] symmetry. We present Hartree-Fock SCF and gradient-corrected density functional theory calculations that predict that the T isomer is lower in energy than the T[sub h] isomer by up to 97.4 kcal/mol. A class of C[sub 70]H[sub 36] isomers, in which the hydrogens are concentrated in the caps of the C[sub 70] structure and in 1, 2, 3 positions on the fullerene's 12 five-carbon rings, are studied with MM3 optimizations and SCF (STO-3G basis set) energy point calculations at the MM3 geometries. These isomers could be especially low energy structures of C[sub 70]H[sub 36] because the equatorial region of the fullerene cage contains five linked, benzene-like rings that form a highly conjugated, graphite-like region. 33 refs., 3 figs., 2 tabs.
- OSTI ID:
- 7019686
- Journal Information:
- Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 98:16; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360602 -- Other Materials-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
CARBON
CHEMICAL REACTIONS
COMPUTER CALCULATIONS
ELEMENTS
ENTHALPY
FORECASTING
FORMATION HEAT
FULLERENES
HARTREE-FOCK METHOD
HYDROGENATION
ISOMERIZATION
ISOMERS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
NONMETALS
PHYSICAL PROPERTIES
REACTION HEAT
SYMMETRY
THERMODYNAMIC PROPERTIES