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Thioacetylacetone: structural and vibrational assignments.

Yevgen Posokhov¹, Alexander Gorski, Jens Spanget-Larsen

¹Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01-224 Warsaw, Poland.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry

|May 14, 2004

Summary

Thioacetylacetone

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Area of Science:

Photochemistry
Molecular Spectroscopy
Quantum Chemistry

Background:

Thioacetylacetone exhibits photochromic properties, with its structural forms debated.
Understanding these photochromic species is crucial for applications.

Purpose of the Study:

To elucidate the molecular structures of thioacetylacetone's photochromic species and its precursor.
To resolve the long-standing debate regarding the structures of thioacetylacetone's initial and final forms.

Main Methods:

Electronic and vibrational spectroscopy (IR) were employed.
Studies were conducted in various environments: low-temperature matrices (argon, xenon), solutions, and gas phase.
Quantum chemical calculations (B3LYP/cc-pVTZ) and polarization experiments were utilized.

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Main Results:

The photo-product was identified as the SH exo-rotamer of the (Z)-enethiol tautomer.
The ground-state species was confirmed as the chelated (Z)-enol tautomer.
Strong anharmonic effects were observed in the intramolecular hydrogen bond of the (Z)-enol form, significantly shifting the OH-stretching vibration.

Conclusions:

The study definitively assigns the structures of the photochromic species and precursor of thioacetylacetone.
The findings clarify the tautomeric and rotameric forms involved in the photochromism of thioacetylacetone.
The research provides detailed vibrational assignments and highlights the impact of hydrogen bonding on molecular vibrations.