Study of hydrogen-bonded complexes in aqueous solutions of acetylacetone using vibrational spectroscopy and ab initio calculations

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Abstract

The Raman scattering and FT-IR absorption spectra of pure acetylacetone and its aqueous solutions at room temperature and atmospheric pressure were studied. The results of experiments and calculations show that with a decrease in the amount of acetylacetone in the solution, a red shift of the C=O stretching vibration band and a blue shift of the C-H stretching vibration band are observed. A potential energy distribution analysis was carried out for the monomeric molecule of the keto form of acetylacetone. The calculated and observed vibration frequencies are in good agreement. Calculations show that acetylacetone forms molecular clusters with water molecules in the form of C=O…H and C-H…O hydrogen bonds, which leads to a change in the shape of the spectral bands.

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About the authors

A. A. Jumabaev

Samarkand State University

Author for correspondence.
Email: jumabaev2@rambler.ru

Department of Optics and Spectroscopy

Uzbekistan, Samarkand, 140104

H. A. Hushvaktov

Samarkand State University

Email: jumabaev2@rambler.ru

Department of Optics and Spectroscopy

Uzbekistan, Samarkand, 140104

A. A. Absanov

Samarkand State University

Email: jumabaev2@rambler.ru

Department of Optics and Spectroscopy

Uzbekistan, Samarkand, 140104

B. B. Khudaykulov

Samarkand State University

Email: jumabaev2@rambler.ru

Department of Optics and Spectroscopy

Uzbekistan, Samarkand, 140104

U. A. Holikulov

Samarkand State University

Email: jumabaev2@rambler.ru

Department of Optics and Spectroscopy

Uzbekistan, Samarkand, 140104

A. M. Norkulov

Samarkand State University

Email: jumabaev2@rambler.ru

Department of Optics and Spectroscopy

Uzbekistan, Samarkand, 140104

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Supplementary files

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2. Fig. 1. Raman spectra (experimental and calculated) and IR Fourier of pure acetylacetone.

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3. Fig. 2. Raman spectra in the region of C=O (a) and C-H stretching vibrations (b) in aqueous solutions of acetylacetone.

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4. Fig. 3. Optimal geometry of acetylacetone and its complexes with water.

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5. Fig. 4. Calculated Raman spectra in the region of C=O stretching vibrations of acetylacetone and its aqueous solutions (AA-acetylacetone, W-water).

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