Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn-Teller and Hund.

Abstract

The π bond shifting (automerization) by carbon tunneling of cyclopropenyl anions was computationally analyzed by the small curvature tunneling methodology. Similar to other antiaromatic cases, the process is hindered by substituents departing from planarity, since these groups must be realigned along with the π bond shifting. With hydrogens as substituents… (More)
DOI: 10.1021/acs.jctc.5b00321

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Cite this paper

@article{Kozuch2015CyclopropenylAC, title={Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn-Teller and Hund.}, author={Sebastian Kozuch}, journal={Journal of chemical theory and computation}, year={2015}, volume={11 7}, pages={3089-95} }