Theoretical Prediction of the Structures and Energies of Olympicene and its Isomers
β Scribed by Valentine, Andrew J. S.; Mazziotti, David A.
- Book ID
- 120374543
- Publisher
- American Chemical Society
- Year
- 2013
- Tongue
- English
- Weight
- 867 KB
- Volume
- 117
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
Ab initio calculations have identified two isomers in the CH3F -+ potential energy surface, one corresponding to ionized fluoromethane (CH3F +. ) and the other to the methylenefluoronium radical cation (CH2FH-+). The latter is predicted to lie lower in energy by 46 kJ mol-1. Examination of rearrange
At high levels of ab initio theory (6-31G\*//4-31G), the most stable C4H:' isomer is indicated to be the nonplanar cyclobutadiene dication (la); the planar form, lb, is indicated to be 7.5 kcal/mol less stable. The second most stable C4Ha' isomer, the methylenecyclopropene dication, is indicated to