DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

• Published in: Journal of molecular structure Vol. 1161; pp. 55 - 65
• Main Authors: Atilgan, A., Yurdakul, Ş., Erdogdu, Y., Güllüoğlu, M.T.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05-06-2018
• Subjects: 4-Acetylpyridine; DFT; Electronic properties; Vibrational spectra; Electronic properties; DFT; 4-Acetylpyridine; Vibrational spectra
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.01.080

The spectroscopic (UV–Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm−1- 400 cm−1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.
The contour map of Molecular electrostatic potential surface (MEP) for 4-AP. [Display omitted]
•The experimental and theoretical vibrational spectra have been presented.•The molecular structure was given.•Energy barrier of rotation around the C4C11 bond were calculated.•HOMO, LUMO and DOS and some thermodynamic parameters were given.