Issue 6, 2011
From the journal:

Chemical Communications

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

Henry S. Rzepaa  

a Department of Chemistry, Imperial College London, South Kensington Campus, Exhibition Road, London, UK
E-mail: 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.

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

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Article information

DOI
https://doi.org/10.1039/C0CC04023A
Article type
Communication
Submitted
22 Sep 2010
Accepted
12 Nov 2010
First published
15 Dec 2010

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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