Structures and Stabilities of C 5 H 2 Isomers: Quantum Chemical Studies
✍ Scribed by Seburg, Randal A.; McMahon, Robert J.; Stanton, John F.; Gauss, Jürgen
- Book ID
- 126290166
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 191 KB
- Volume
- 119
- Category
- Article
- ISSN
- 0002-7863
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📜 SIMILAR VOLUMES
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
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