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

A. A. Jumabaev; Жумабаев А.; H. A. Hushvaktov; Хушвактов Х. А.; A. A. Absanov; Абсанов А. А.; B. B. Khudaykulov; Худайкулов Б. Б.; U. A. Holikulov; Холикулов У. А.; A. M. Norkulov; Норкулов А. М.

doi:10.31857/S0367676524100251

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

作者: Jumabaev A.A.¹, Hushvaktov H.A.¹, Absanov A.A.¹, Khudaykulov B.B.¹, Holikulov U.A.¹, Norkulov A.M.¹
隶属关系:
1. Samarkand State University
期: 卷 88, 编号 10 (2024)
页面: 1663-1670
栏目: Microfluidics and ferrohydrodynamics of magnetic colloids
URL: https://bakhtiniada.ru/0367-6765/article/view/283418
DOI: https://doi.org/10.31857/S0367676524100251
EDN: https://elibrary.ru/FNJCQM
ID: 283418

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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.

关键词

acetylacetone, hydrogen bond, Raman scattering, FT-IR, DFT, PED, red shift, blue shift

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乌兹别克斯坦, Samarkand, 140104

参考

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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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