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Application of Elemental Lanthanides in the Selective C-F Activation of Trifluoromethylated Benzofulvenes Providing Access to Various Difluoroalkenes
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Vibrational assignment and structure of trifluorobenzoylacetone. A density functional theoretical study

Sayyed Faramarz Tayyari1, Mohammad Vakili, Abdo-Reza Nekoei

  • 1Department of Chemistry, University of Ferdowsi, Mashhad 91775-1436, Iran. Tayyari@ferdowsi.um.ac.ir

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|July 25, 2006
PubMed
Summary

Density functional theory (DFT) calculations reveal that 4,4,4-trifluoro-1-phenyl-1,3-butanedione (TFBA) exists as a mixture of cis-enol conformers. TFBA exhibits a hydrogen bond strength intermediate between trifluoroacetylacetone and acetylacetone, but weaker than benzoylacetone.

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