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
Theoretical studies of isomers of C3H2using a multiconfigurational approach
✍ Scribed by Mercedes Rubio; Jonna Stålring; Anders Bernhardsson; Roland Lindh; Björn O. Roos
- Book ID
- 105886893
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 232 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1432-2234
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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
Ab initio quantum chemical calculations on normal and hypervalent structures of the HC10 3 species have been performed. Four minima were located at the MP2/6-31G(d) level, after many connectivities were investigated. Geometries and frequencies were determined at the QCISD/6-311G(2d, 2p) level. Singl