Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV-VIS, NMR, and DFT Methods

Victoria M Bassey; Chioma G Apebende; Precious S Idante; Hitler Louis; Wilfred Emori; Chun-Ru Cheng; John A Agwupuye; Tomsmith O Unimuke; Kun Wei; Fredrick C Asogwa

doi:10.1007/s10895-022-02903-8

Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV-VIS, NMR, and DFT Methods

J Fluoresc. 2022 May;32(3):1005-1017. doi: 10.1007/s10895-022-02903-8. Epub 2022 Mar 5.

Authors

Victoria M Bassey^{1

2}, Chioma G Apebende^{1

2}, Precious S Idante^{1

2}, Hitler Louis^{1

2}, Wilfred Emori^{3

4}, Chun-Ru Cheng^{5

6}, John A Agwupuye^{1

2}, Tomsmith O Unimuke^{7

8}, Kun Wei⁹, Fredrick C Asogwa^{1

2}

Affiliations

¹ Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria.
² Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria.
³ School of Materials Science and Engineering, Sichuan University of Science and Engineering, 643000, Sichuan, People's Republic of China. emoriental@yahoo.com.
⁴ Key Laboratory of Material Corrosion and Protection of Sichuan Province, 643000, Sichuan, People's Republic of China. emoriental@yahoo.com.
⁵ College of Chemical Engineering, Institute of Pharmaceutical Engineering Technology and Application, Key Laboratory of Green Chemistry of Sichuan Institutes of Higher Education, Sichuan University of Science & Engineering, 643000, Sichuan, People's Republic of China.
⁶ Key Laboratory of Material Corrosion and Protection of Sichuan Province, 643000, Sichuan, People's Republic of China.
⁷ Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria. ojtomtsm@gmail.com.
⁸ Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria. ojtomtsm@gmail.com.
⁹ School of Materials Science and Engineering, Sichuan University of Science and Engineering, 643000, Sichuan, People's Republic of China.

PMID: 35247130
DOI: 10.1007/s10895-022-02903-8

Abstract

Spectroscopic (FT-IR, FT-Raman, UV-vis, and NMR) techniques have been extensively used for structural elucidation of compounds along with the study of geometrical and vibrational properties. Herein, 2-acetyl-5-methylfuran, a derivative of furan, was experimentally characterized and analyzed in details using FT-IR, FT-Raman, UV-vis, and ¹H NMR spectroscopic techniques conducted in different solvents. The experimentally analyzed spectral results were carefully compared with theoretical values obtained using density functional theory (DFT) calculations at the B3LYP/6-311 + + G (d, p) method to support, validate, and provide more insights on the structural characterizations of the titled compound. The correlated experimental and theoretical structural vibrational assignments along with their potential energy distributions (PEDs) and all the spectroscopic spectral investigations of the titled structure were observed to be in good agreements with calculated results.

Keywords: 2-acetyl-5-methylfuran; DFT; Solvent; Spectroscopy; Vibrational.

Abstract

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