4.7 Article

Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity?

Journal

CHEMICAL COMMUNICATIONS
Volume 47, Issue 6, Pages 1851-1853

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cc04023a

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The calculated free energy barrier at 175 K between 1,3-dimethylcyclobutadiene and carbon dioxide inside a calixarene host (omega B97XD/6-311G(d,p) + polarizable continuum solvent model) has the low value of similar to 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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