Posts Tagged ‘Natural bond orbital’

Molecule orbitals as indicators of reactivity: bromoallene.

Thursday, September 1st, 2016
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Bromoallene is a pretty simple molecule, with two non-equivalent double bonds. How might it react with an electrophile, say dimethyldioxirane (DMDO) to form an epoxide?[1] Here I explore the difference between two different and very simple approaches to predicting its reactivity. bromoallene

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References

  1. D. Christopher Braddock, A. Mahtey, H.S. Rzepa, and A.J.P. White, "Stable bromoallene oxides", Chemical Communications, vol. 52, pp. 11219-11222, 2016. http://dx.doi.org/10.1039/C6CC06395K