期刊
ORGANIC LETTERS
卷 19, 期 20, 页码 5509-5512出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.orglett.7b02557
关键词
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资金
- National Research Foundation (NRF) grant - Ministry of Science, ICT & Future Planning (MSIP) of Korea [2016R1A2A1A05005375, 2009-0081566, 2010-0020209, NRF-2017R1C1B5018060]
- supercomputing application research of KISTI supercomputing center [KSC-2016-C3-0070]
- National Research Foundation of Korea [2016R1A2A1A05005375] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.
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