Computational predictions of substituted benzyne and indolyne regioselectivities.
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ABSTRACT:
SUBMITTER: Picazo E
PROVIDER: S-EPMC4448725 | biostudies-literature | 2015 Jun
REPOSITORIES: biostudies-literature
Publications
Computational predictions of substituted benzyne and indolyne regioselectivities.
Picazo Elias E Houk K N KN Garg Neil K NK
Tetrahedron letters 20150601 23
A computational study using DFT methods was performed for an array of mono and disubstituted benzynes and indolynes. The inherent distortion present in the geometry-optimized structures predicts the regioselectivity of aryne trapping by nucleophiles or cycloaddition partners. These studies will serve to enable the further use of unsymmetrical arynes in organic synthesis. ...[more]
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