The spectroscopic and quantum chemical studies of 3,4-difluoroaniline

•The compound was characterized by FT-IR, FT-Raman, NMR and UV spectroscopy.•The vibrational frequencies, chemical shifts and electronic absorption wavelengths were calculated by DFT.•Density of state (TDOS, PDOS, and OPDOS) diagrams for 3,4-difluoroaniline were analyzed.•Nonlinear optical properties and thermodynamical analysis were investigated.

Spectroscopic and structural investigations of 3,4-difluoroaniline molecule are presented by using experimental (FT-IR, FT-Raman, 1H and 13C NMR, and UV–Vis) techniques and theoretical (DFT approach) calculations. FT-IR and FT-Raman spectra of 3,4-difluoroaniline molecule are recorded in the region 4000–400 cm−1 and 3500–10 cm−1 in the liquid phase, respectively. The NMR chemical shifts (1H and 13C) are recorded in chloroform-d solution. The UV absorption spectra of 3,4-difluoroaniline dissolved in ethanol and water are recorded in the range of 200–400 nm. Experimental results are supported with the following theoretical calculations; the optimized geometry and vibrational (FT-IR and FT-Raman) spectra are carried out by DFT (B3LYP)/6-311++G(d,p) basis set calculations. The nuclear magnetic resonance spectra (1H and 13C NMR) are obtained by using the gauge-invariant atomic orbital method. Moreover, electronic characteristics, such as HOMO and LUMO energies, density of state diagrams, and molecular electrostatic potential surface are investigated. Nonlinear optical properties and thermodynamic features are also outlined theoretically. An excellent correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the molecule. Thus, this work leads to a deep understanding of the characteristics of di-substituted aniline derivatives.

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