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Issue 6, 2011
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Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity?

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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.

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

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Publication details

The article was received on 22 Sep 2010, accepted on 12 Nov 2010 and first published on 15 Dec 2010


Article type: Communication
DOI: 10.1039/C0CC04023A
Citation: Chem. Commun., 2011,47, 1851-1853
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    Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity?

    H. S. Rzepa, Chem. Commun., 2011, 47, 1851
    DOI: 10.1039/C0CC04023A

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