1.
Angew Chem Int Ed Engl
; 51(11): 2758-62, 2012 Mar 12.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22307724
RESUMO
Think before you act: a computational approach is reported for evaluating the synthetic potential of heterocyclic arynes. Routine and rapid calculations of arene dehydrogenation energies and aryne angle distortion predict the likelihood that a given hetaryne can be generated, as well as the degree of regioselectivity expected in a reaction between a given hetaryne and a nucleophilic trapping agent.