An efficient computational model to predict the synthetic utility of heterocyclic arynes.
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 o...
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Bibliographic Details
Main Authors: |
Goetz, A,
Bronner, S,
Cisneros, J,
Melamed, J,
Paton, R,
Houk, K,
Garg, N |
Format: | Journal article
|
Language: | English |
Published: |
2012
|