Synthesis, X-ray structure analysis, thermodynamic and electronic properties of 4-acetamido benzaldehyde using vibrational spectroscopy and DFT calculations

• Published in: Journal of molecular structure Vol. 1130; pp. 244 - 250
• Main Authors: Jeeva Jasmine, N., Arunagiri, C., Subashini, A., Stanley, N., Thomas Muthiah, P.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.02.2017
• Subjects: 4ABA; Computational study; FT-IR; FT-Raman; Fukui function; XRD; Fukui function; FT-IR; XRD; 4ABA; FT-Raman; Computational study
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2016.10.023

Theoretical Spectrograms, namely, FT-Raman (3500–50 cm−1) and FT-Infrared (4000–400 cm−1) spectra have been studied for 4-acetamido benzaldehyde (4ABA) and are assigned to different normal modes of the molecule. Vibrational spectral analysis was compared with the experimental and theoretical, FT-IR and FT-Raman spectra. The effect of polarity on the Harmonic vibrational frequencies, intensities, optimized geometrical parameters and several thermodynamic parameters in the ground state have been computed by the B3LYP method using 6-311 + G(d,p) basis set. The results of the optimized molecular structure is presented and compared with the XRD values. The global chemical reactivity relate to some parameters, such as HOMO, LUMO, gap energy (ΔE) and other parameters, including electronegativity (χ) and global hardness (η). The values of the reactivity descriptors indicated that the interaction between 4ABA molecules reduced its reactivity in comparison with the exhibited in gas phase. In addition, the local reactivity has been analyzed through the Fukui function and condensed softness indices. [Display omitted] •A detailed Optimized geometrical parameters of XRD and theoretical values of 4ABA were reported.•HOMO and LUMO analysis were also performed by DFT.•Kinetic and thermodynamic stabilities of the molecules were determined.•The condensed Fukui functions and condensed local softness indices were calculated.