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Updated: Jun 6, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity?
1Department of Chemistry, Imperial College London, South Kensington Campus, Exhibition Road, London, UK SW7 2AZ. rzepa@imperial.ac.uk
Abstract:
The calculated free energy barrier at 175 K between 1,3-dimethylcyclobutadiene and carbon dioxide inside a calixarene host (ωB97XD/6-311G(d,p)+polarizable continuum solvent model) has the low value of ~8-10.5 kcal mol(-1). This value casts doubt on the recently claimed isolation and X-ray structure determination at 175 K of 1,3-dimethylcyclobutadiene and carbon dioxide as separate species inside such a cavity.
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