Calix[n]triazoles and Related Conformational Studies

Illan Kim, Kyoung Chul Ko, Woo Ram Lee, Jihee Cho, Jong Hun Moon, Dohyun Moon, Amit Sharma, Jin Yong Lee, Jong Seung Kim, Sanghee Kim

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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 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.

Original languageEnglish
Pages (from-to)5509-5512
Number of pages4
JournalOrganic Letters
Issue number20
Publication statusPublished - 2017 Oct 20

Bibliographical note

Funding Information:
This research was supported by 2016R1A2A1A05005375 (S.K.), Nos. 2009-0081566 and 2010-0020209 (J.S.K.), and NRF-2017R1C1B5018060 (W.R.L.) of National Research Foundation (NRF) grant funded by the Ministry of Science, ICT & Future Planning (MSIP) of Korea. This work was also supported by No. KSC-2016-C3-0070 (J.Y.L.) of the supercomputing application research of KISTI supercomputing center.

Publisher Copyright:
© 2017 American Chemical Society.

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry


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