English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

In this work, the synthesis of novel triazole derivatives with barbi­turic motifs in good yields is described. The alkyne was prepared through the Knoevenagel reaction of barbituric derivatives with ortho and para O -propar­gylated hydroxybenzaldehyde. The mechanism and regioselectivity of this [3+2] cycloaddition reaction were investigated using the density func­tional theory at the B3LYP/6-31+G(d) level of theory. The comput­ational studies revealed that a di-copper catalyzed stepwise mechanism, involving six-mem­bered ring intermediate, is the preferred pathway. The regioselectivity was exp­lained in terms of frontier molecular orbital (FMO) interactions, local and glo­bal electrophilicity and nucleophilicity indices. Accordingly, the favored inter­actions for di-copper acetylide are in good agreement with the observed regio­selectivity, while completely opposite results were obtained for a possible uncatalysed reaction.

An efficient synthesis of novel triazoles incorporating barbituric motifs via [3+2] cycloaddition reaction: An experimental and theoretical study