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96/01459 Computational study on the endohedral isomers of C60H2

Publisher
Elsevier Science
Year
1996
Weight
172 KB
Volume
37
Category
Article
ISSN
0140-6701

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πŸ“œ SIMILAR VOLUMES

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The relative energies of 18 isomers of C6oH 6 have been determined through geometry-optimized ab initio calculations. HF/6-31G\* computations on the two lowest energy structures determined at the HF/3-21G level indicate that 1,2,4,11,15,30-C6oH 6 (18, with a C6oBr6-1ike structure) lies only 0.4 kcal

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✍ 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