14th Iranian Physical Chemistry Conference , 2011-02-25

Title : ( Intramolecular hydrogen bonding of 1,1,1-trifluoro-5,5-dimethyl-2,4- hexanedione. A vibrational spectroscopic study (Part II) )

Authors: Mohamad Vakili , A-R. Nekoei , A. Kanaani , Sayyed Faramarz Tayyari ,

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Abstract

The cis-enol forms of β-dicarbonyls are stabilized by strong intramolecular hydrogen bonds (IHB) [1-3]. In the first part of this study [3], it has been theoretically concluded that the hydrogen bond strength of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione, TFMHD, is between those of trifluoroacetylacetone (TFAA) and 5,5-Dimethyl-2,4-hexanedione (DMHD). Since the vibrational spectroscopy is a highly sensitive technique to experimentally examine the hydrogen bonding, we used this data as the empirical witness. The goal in this part is to predict the hydrogen bond strength of TFMHD using spectroscopic methods and comparison with TFAA and DMHD. It will be showed that there is a good compliance between theoretical results and experimental data.

Keywords

, 1, 1, 1-trifluoro-5, 5-dimethyl-2, 4-hexanedione; β-dicarbonyl; Intramolecular hydrogen bond; Vibrational assignment