𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical studies of icosahedral C60 and some related species

✍ Scribed by A.J. Stone; D.J. Wales

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
307 KB
Volume
128
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

There are many stable Cc0 structures other than the icosahedral one proposed by Kroto, Heath, O'Brien, Curl and SmaIley. They are related to each other by transformations involving the movement of two atoms. These tmnsformations are thermally forbIdden in the Woodward-Hoffmann sense (though photochemically allowed) and the observed C60 mass peak is likely to arise from a mixture of isomers.

πŸ“œ SIMILAR VOLUMES

Fullerene derivatives. Comparative theor
Fullerene derivatives. Comparative theoretical study of C60O and C60CH2
✍ Krishnan Raghavachari; Carlos Sosa πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 478 KB

Semi-empirical, ab initio Hartrce-Fock, and density functional studies (including gradient corrections) on the structures and stabilities of C,O and C&H2 are reported. Two low-energy isomers are found for both compounds which are roughly comparable in energy. These are obtained by bridging across th

Theoretical studies of selected C60H2 an
Theoretical studies of selected C60H2 and C70H2 isomers
✍ Craig C. Henderson; Celeste McMichael Rohlfing; Paul A. Cahill πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 467 KB

Semi-empirical UNDO methods predict that 2 of 23 structurally distinct C6& isomers and 4 of 143 C7uH2 isomers have particularly low heats of formation. These isomers represent either 1 ,t-addition across a 6: 6-ring fusion or 1,4-addition across a ii-ring, with both hydrogens externally bound. Fully

13C NMR studies of some hydroxycoumarins
13C NMR studies of some hydroxycoumarins and related compounds
✍ S. S. Sankar; R. D. Gilbert; R. E. Fornes πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 252 KB

## Abstract The ^13^C chemical shifts and one‐bond carbon‐hydrogen coupling constants have been obtained for some hydroxycoumarins and their corresponding acetoxy and methoxy derivatives. The changes in the one‐bond carbon‐hydrogen coupling constants resulting from the conversion of a hydroxy group

A theoretical study of the C2 fragmentat
A theoretical study of the C2 fragmentation energy of C60 and C70
✍ Wade C. Eckhoff; Gustavo E. Scuseria πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 519 KB

The energetics of the loss of C2 units from Cw and C,a has been extensively studied experimentally, but no consensus has yet been reached as to the energy of C2 dissociation from these fullerenes. We have used the Hat-tree-Fock self-consistent field theory and a hybrid of Hartree-Fock and density fu