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DFT (M06-L) calculations on the transition state for the 1,3-dipolar cycloadditions between substituted vinyl sulfones with sugar azide have been reported in conjunction with new experimental results, and the origin of reversal of regioselectivity has been revealed using a distortion/interaction model. This study provides the scientific justification for combining organic azides with two different types of vinyl sulfones for the preparation of 1,5-disubstituted 1,2,3-triazoles and 1,4-disubstituted triazolyl esters under metal-free conditions.

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J. Mol. Model. instructions for authors clearly state, in the section on Ethical responsibilities of authors that Proper acknowledgements to other works must be given (this includes material that is closely copied (near verbatim), summarized and/or paraphrased),...
J. Mol. Model. instructions for authors clearly state, in the section on Ethical responsibilities of authors that Proper acknowledgements to other works must be given (this includes material that is closely copied (near verbatim), summarized and/or paraphrased),...