Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН
Лаборатория изучения механизмов органических реакций
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Mary-go-round rearrangements
Cation C5H5CH2+
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| Calculated barrier 15.0 kcal/mole. IRC (concatenated xyz) by DFT/PBE/3z (PRIRODA program) |
Cation C5H5CCH2+
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| Calculated barrier 9.2 kcal/mole. IRC (concatenated xyz) by DFT/PBE/3z (PRIRODA program) |
Cation C3H3CH2+
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| Calculated barrier 25.1 kcal/mole. IRC (concatenated xyz) by DFT/PBE/3z (PRIRODA program) |
Cation C3Me2HCMe2+
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| Calculated barrier 23.2 kcal/mole. IRC (concatenated xyz) by DFT/PBE/3z (PRIRODA program) |
Cation C7H7CH2+
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| Calculated barrier 36.8 kcal/mole. IRC (concatenated xyz) by DFT/PBE/3z (PRIRODA program) |
Cation C7H7CMe2+
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| Retention of configuration. Calculated barrier 17.7 kcal/mole. IRC (concatenated xyz) by DFT/PBE/3z (PRIRODA program) |
Cation C7H7CMe2+
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| Inversion of configuration. Calculated barrier 38.6 kcal/mol. IRC (concatenated xyz) by DFT/PBE/3z (PRIRODA program) |
There is another pathway for this process (with lower barrier, see Henry Rzepa blog)
Download IRC (concatenated xyz, by DFT/PBE/3z): "My" and Rzepa's
Nice Merry-Go-Round of Trisilyl-Substituted Vinyl Cation
See this page