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Journal article

An efficient computational model to predict the synthetic utility of heterocyclic arynes.

Abstract:
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.
Publication status:
Published

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Publisher copy:
10.1002/anie.201108863

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Journal:
Angewandte Chemie (International ed. in English)
Volume:
51
Issue:
11
Pages:
2758-2762
Publication date:
2012-03-05
DOI:
EISSN:
1521-3773
ISSN:
1433-7851
URN:
uuid:c0c026f0-3683-4662-837e-45d09ea914c4
Source identifiers:
254248
Local pid:
pubs:254248

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