The rearrangement of the 1-methylcyclohexyl cation to the 1,2-dimethylcyclopentyl cation has been studied by MIND0/3 calculations, as an application of the branching mechanism model for cycloalkanes. Possible intermediates and transition states have been characterized by diagonalization of their Hes
A MINDO/3 study of the bridged pyramidal C8H9 cation and its congeners
β Scribed by Jefford, Charles W.; Mareda, Jiri; Perlberger, Jean Claude; Burger, Ulrich
- Book ID
- 125940543
- Publisher
- American Chemical Society
- Year
- 1979
- Tongue
- English
- Weight
- 978 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0002-7863
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The structures and energies for 16 different [ C,H, 1 + isomers were geometry optimized from ab initio molecular orbital calculations. The global minimum on the [ C,H,] + surface at the MP3/6-31G\* level was found to be the ethynyl cyclopropenylium cation (a), with a penta-1,Miynylium structure (b)