4 years ago

Calix[n]triazoles and Related Conformational Studies

Calix[n]triazoles and Related Conformational Studies
Amit Sharma, Dohyun Moon, Woo Ram Lee, Jin Yong Lee, Illan Kim, Jong Seung Kim, Jong Hun Moon, Jihee Cho, Sanghee Kim, Kyoung Chul Ko
Calix[n]triazoles are developed as new derivatives in the calixarene family. Calixtriazole compounds 24 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 give 1,2-alternate and partial cone conformations for calix[4]triazole and calix[5]triazole, respectively. Theoretical studies based on density functional theory (DFT) calculations indicated that intermolecular interactions are crucial in determining the conformers of the crystals, and the most stable conformers of calix[4]triazole, calix[5]triazole, and calix[6]triazole in the monomeric forms are 1,3-alternate, 1,3-alternate, and 1,3,5-alternate, respectively.

Publisher URL: http://dx.doi.org/10.1021/acs.orglett.7b02557

DOI: 10.1021/acs.orglett.7b02557

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