Self association of α-tocopherol in solutions. Infrared absorption and theoretical study

The IR spectra of α-tocopherol (α-T) solutions in CCl4 at different concentrations (0.0009–0.5 M) and temperatures from 15 to 50 °C were recorded. The formation of relatively weak and broad red-shifted band arising with increasing of α-T concentration was observed. The band was attributed to the for...

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Bibliographic Details
Published in:Journal of molecular structure 2016-04, Vol.1109, p.74-81
Main Authors: Finkelshtein, E.I., Morozova, T.A., Shamsiev, R.S., Belozertseva, E.A., Katsman, E.A.
Format: Article
Language:English
Subjects:
Band spectra
Carbon tetrachloride
DFT
Equilibrium constant
Formations
H-bond
Infrared absorption
Infrared spectroscopy
Mathematical analysis
Molecular structure
Oligomer
Oligomers
Structure
α-Tocopherol
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Summary:The IR spectra of α-tocopherol (α-T) solutions in CCl4 at different concentrations (0.0009–0.5 M) and temperatures from 15 to 50 °C were recorded. The formation of relatively weak and broad red-shifted band arising with increasing of α-T concentration was observed. The band was attributed to the formation of α-T H-bonded oligomers. The resolution of the complex band and DFT calculation of oligomers molecular structure, energy and IR spectra were performed. As a result the experimental IR spectra, equilibrium constants, the most probable structures of oligomers and H-bond energies were found. •The IR spectra of α-tocopherol (α-T) in CCl4 were recorded.•The formation of a broad red-shifted band was observed.•The band was attributed to the formation of α-T H-bonded oligomers.•The resolution of the band and DFT calculation of oligomers were performed.•The IR spectra, equilibrium constants, oligomer structures, H-bond energies are found.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2015.12.077