A theoretical investigation of the structures and energies of C3H5O+ isomers
β Scribed by Robert D. Bach; John M. Domagala
- Book ID
- 108381975
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- French
- Weight
- 235 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0040-4039
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π SIMILAR VOLUMES
Six stable isomers and two transition structures were characterized on the C3H,0+' potential energy surface using the G2 procedure. Heat capacity corrections were made to allow the direct calculation of heats of formation at 1298 K. The most stable isomer is the methylketene radical cation (1, AH, 2
The various isomers including stable structures, carbenes, and diradicals on the C,H, surface have been investigated. The two carbenes propenylidene and cyclopropylidene have been found to have singlet ground states. Vinylmethylene is predicted to have a triplet ground state with a planar diradical
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