Ab initio molecular orbital theory using basis sets up to 6-311G\*\*, with electron correlation incorporated via configuration interaction calculations with single and double substitutions, has been used to study the structures and energies of the C,H, monocation and dication. In agreement with rece
Structure and Stability of C20H3 Radical
โ Scribed by Jie REN; Cong-Jie ZHANG; Hai-Shun WU
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 300 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0256-7660
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๐ 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
The compound crystallizes in the monoclinic crystal system with the space group P2,, having cell parameters u = 8.533(2) A, b = 10.388(2) A, c = 6.195(2) A, B = 92.17(1)". The structure has been solved by direct methods and refined upto R = 0.076. The six membered cyclo hexane ring is in chair confo