Published in Henry Rzepa's Blog
Author Henry Rzepa
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?[cite]10.1039/C6CC06395K[/cite] Here I explore the difference between two different and very simple approaches to predicting its reactivity. Both approaches rely on the properties of the reactant and use two types of molecule orbitals derived from its electronic wavefunction.