Literature DB >> 21157606

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

Henry S Rzepa1.   

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.

Entities:  

Year:  2010        PMID: 21157606     DOI: 10.1039/c0cc04023a

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN: 1359-7345            Impact factor:   6.222


  1 in total

1.  The past, present and future of Scientific discourse.

Authors:  Henry S Rzepa
Journal:  J Cheminform       Date:  2011-10-14       Impact factor: 5.514

  1 in total

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