Journal
TETRAHEDRON LETTERS
Volume 56, Issue 9, Pages 1063-1066Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tetlet.2015.01.087
Keywords
Acetylene; Hydrative trimerization; KOH/DMSO system; 2-Vinyloxy-1,3-butadiene; Quantum chemical study
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Funding
- Russian Ministry of Education [2014/51]
- RFBR Grant [012-03-00912]
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The previously described one-pot hydrative trimerization of acetylene to give 2-vinyloxy-1,3-butadiene in the KOH/DMSO superbase system has been studied using the MP2/6-311++G**//B3LYP/6-31+G* quantum chemical framework in which the superbase system was modeled by nDMSO center dot KOH complexes (n = 1 or 5). According to the results obtained, initial formation of acetaldehyde and its ethynylation to give acetylenic alcohol occurs in the coordination sphere of the K+ cation. The rate-determining step is the addition of the hydroxide ion to the acetylene molecule. (C) 2015 Elsevier Ltd. All rights reserved.
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