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MINDO/3 Study of the Rearrangement of 1-Methylcyclohexyl Cation to 1,2-Dimethylcyclopentyl Cation

✍ Scribed by P. M. Viruela-Martín; I. Nebot-Gil; F. Tomás; R. Viruela-Martín

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
697 KB
Volume
7
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 Hessian matrixes. Two nonequivalent pathways, a and p scissions, are relatively close in energy. The calculated transition states are almost equivalent in energy to those found for cyclohexyl cation. Hence, the energy barriers are higher for the rearrangement of the 1-methyl than for cyclohexyl cation, because the former is less stable than the latter.

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The radical cation of hexafluoro-1,3-but
The radical cation of hexafluoro-1,3-butadiene: An ESR study
✍ M. Shiotani; H. Kawazoe; J. Sohma 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 401 KB

Two distinct radical cations have been observed by ESR in a-y-irradiated solid solution of hexafluoro-1,3-butadienc in freon. INDO calculations of ESR parameters showed that they were the cisoid CC& and tiansoid (Gh) forms of the planar hesafluoroburadicne radical cation. The unpaired electron occup