Fullerenes with four-membered rings
- Univ. of Texas, El Paso, TX (United States)
We developed an interest in structural requirements for R4 substructures in fullerenes. The results of this study indicate that a definition of fullerenes which limits consideration to cages consisting solely of R6 and R5 rings may be inadequate to describe the full range of possible fullerene structures and chemistry. We have provided evidence that polyhedral carbon structures with fewer than 60 carbon atoms may actually be stabilized by incorporation of two four-membered rings in the fullerene molecular framework. We find that strain energies are always higher in the R4 = 2 fullereness and that the stabilizing R4 effects are generally due to stabilization of the [pi] systems, even at HMO levels of calculation. 24 refs., 1 fig., 1 tab.
- OSTI ID:
- 5041278
- Journal Information:
- Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 115:18; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CALCULATION METHODS
CARBON
ELECTRONIC STRUCTURE
ELEMENTS
FULLERENES
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NONMETALS
STABILIZATION
SYMMETRY