Computational predictions of substituted benzyne and indolyne regioselectivities.

ABSTRACT: 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.

SUBMITTER: Picazo E 

PROVIDER: S-EPMC4448725 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature