A molecular orbital study of 6

1 1,3-dione complexes with fluorinated benzenes

L. Túri, J. J. Dannenberg

Research output: Contribution to journalArticle

Abstract

The hydrogen bonding interactions of 6:1 cyclamers composed of 1,3-diones in their enol forms and both fluoro- and perfluorobenzene have been examined by the AM1 molecular orbital method. These structures are analogous to those found experimentally in cocrystals of benzene with these diones. The fluorobenzne host-guest complexes are predicted to be stable, but the perfluorobenzene complexes are not. However, it is unlikely that the stabilization of fluorobenzene in the cocrystal would be greater than the interaction between molecules of fluorobenzene in solution.

Original languageEnglish
Pages (from-to)63-69
Number of pages7
JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Volume219
Issue number1
DOIs
Publication statusPublished - Aug 1 1992

Fingerprint

Fluorobenzenes
Dione
Molecular orbitals
Benzene
molecular orbitals
Hydrogen bonds
Stabilization
benzene
Molecules
stabilization
interactions
hydrogen
molecules

Keywords

  • 1,3-Dione complexes
  • AM1 calculations
  • Benzene
  • Host-guest complex
  • Hydrogen bond
  • Molecular orbital study

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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abstract = "The hydrogen bonding interactions of 6:1 cyclamers composed of 1,3-diones in their enol forms and both fluoro- and perfluorobenzene have been examined by the AM1 molecular orbital method. These structures are analogous to those found experimentally in cocrystals of benzene with these diones. The fluorobenzne host-guest complexes are predicted to be stable, but the perfluorobenzene complexes are not. However, it is unlikely that the stabilization of fluorobenzene in the cocrystal would be greater than the interaction between molecules of fluorobenzene in solution.",
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N2 - The hydrogen bonding interactions of 6:1 cyclamers composed of 1,3-diones in their enol forms and both fluoro- and perfluorobenzene have been examined by the AM1 molecular orbital method. These structures are analogous to those found experimentally in cocrystals of benzene with these diones. The fluorobenzne host-guest complexes are predicted to be stable, but the perfluorobenzene complexes are not. However, it is unlikely that the stabilization of fluorobenzene in the cocrystal would be greater than the interaction between molecules of fluorobenzene in solution.

AB - The hydrogen bonding interactions of 6:1 cyclamers composed of 1,3-diones in their enol forms and both fluoro- and perfluorobenzene have been examined by the AM1 molecular orbital method. These structures are analogous to those found experimentally in cocrystals of benzene with these diones. The fluorobenzne host-guest complexes are predicted to be stable, but the perfluorobenzene complexes are not. However, it is unlikely that the stabilization of fluorobenzene in the cocrystal would be greater than the interaction between molecules of fluorobenzene in solution.

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