Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 2-trifluoroacetylphenol.

The molecular structure, intramolecular hydrogen bonding, and vibrational frequencies of 2-trifluoroacetylphenol (TFAP), were investigated by means of density functional theory (DFT) calculations and NMR, IR, and Raman spectroscopy techniques. The calculated theoretical and observed experimental results were compared with the corresponding data for salicylaldehyde (SA). Calculations were performed at the B3LYP level, using 6-311++G(**) basis set.

Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione.

Molecular structure of 1,1,1-trifluoro-pentane-2,4-dione, known as trifluoro-acetylacetone (TFAA), has been investigated by means of Density Functional Theory (DFT) calculations and the results were compared with those of acetylacetone (AA) and hexafluoro-acetylacetone (HFAA). The harmonic vibrational frequencies of both stable cis-enol forms were calculated at B3LYP level of theory using 6-31G** and 6-311++G** basis sets. We also calculated the anharmonic frequencies at B3LYP/6-31G** level of theory for both stable cis-enol isomers.