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Title:MATRIX ISOLATION IR SPECTROSCOPY OF 1:1 COMPLEXES OF ACETIC ACID AND TRIHALOACETIC ACIDS WITH WATER AND BENZENE
Author(s):Banerjee, Pujarini
Contributor(s):Chakraborty, Tapas
Subject(s):Non-covalent interactions
Abstract:A comparative study of infrared spectral effects for 1:1 complex formation of acetic acid (AA), trifluoroacetic acid (TFAA) and trichloroacetic acid (TFAA) with water and benzene has been carried out under a matrix isolation environment. Despite the large difference in aqueous phase acidities of the three acids, the measured nub{OH}stretching frequencies of the monomers of the three molecules are found to be almost same, and in agreement with gas phase electronic structure calculations. Intrinsic acidities are expressed only in the presence of the proton acceptors, water or benzene. Although electronic structure calculations predict distinct nub{OH} red-shifts for all three acids, the measured spectral features for TCAA and TFAA in this range do not allow unambiguous assignments for the 1:1 complex. On the other hand, the spectral changes in the nub{C=O} region are more systematic, and the observed changes are consistent with predictions of theory. Components of overall binding energy of each complex have been obtained from energy decomposition analysis, which allows determination of the relative contributions of various physical forces towards overall stability of the complexes, and the details will be discussed in the talk.
Issue Date:24-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79342
Date Available in IDEALS:2016-01-05


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