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Coumarin-based triazoles were synthesized from 3-azidomethylcoumarin and a terminal acetylenic compound. Uncatalysed thermal conditions result in a mixture of both 1,4- and 1,5-regioisomers or the thermodynamically more stable 1,4-regioisomer, whereas the Cu(I)-catalysed reaction affords only the favourable 1,4-regioisomer. B3LYP/6-31G(d) level of theory has been used to calculate geometry and frequency features of the reactants, transition states (TSs) and products. Computational studies further reveal that 1,4-regioisomeric products are more favourable and also thermodynamically more stable compared to the 1,5-regioisomers.

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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),...