Calix[n]triazoles and Related Conformational Studies

Abstract

Calix[n]triazoles are developed as new derivatives in the calixarene family. Calixtriazole compounds 2-4 are synthesized using an iterative convergent strategy including an inter-/intramolecular copper(I)-catalyzed azide alkyne cycloaddition reaction. Solid-state structures are clearly refined to pre 1,2-alternate and partial cone conformations for calix[4]triatole and calix[5]triazole, respectively. Theoretical studies baseCU:in density functional theory (DFT) calculations indicated that intennoleailar interactions are crucial in determining the conformers Of the crystals, and the most stable conformers of calix[4]triazole, calix[5]triazole, and ealix[6];triazole in the monomeric forms are 1,3-alternate, 1,3-alternate, and 1,3,5-alternate, respectively.