Structural, vibrational, NLO, MEP, NBO analysis and DFT calculation of bis 2,5-dimethylanilinium sulfate

• The crystal structure of bis 2,5-DAS has been solved by X-ray diffraction.
• FT-IR, FT-Raman and DFT studies of bis 2,5-DAS were carried out.
• The complete assignments of the compound were performed on the basis of PED.
• NBO, NLO, Mulliken charge and MEP distribution of the molecule were calculated.
• HOMO–LUMO energy gap explains the charge transfer interactions in the molecule.

A new organic–inorganic salt, bis 2,5-dimethylanilinium sulfate has been synthesized by slow evaporation method at room temperature and characterized by single X-ray diffraction, FT-IR and FT-Raman spectroscopies. The optimized molecular structure, vibrational wavenumbers, atomic charges, molecular electrostatic potential, NBO, NLO and electronic properties were calculated by the density functional theory (DFT) method using the B3LYP function with the 6-31G(d,p) basis set. The complete assignments of the vibrational spectra were carried out with the aid of potential energy distribution (PED). Simulation of infrared and Raman spectra led to excellent overall agreement with the observed spectral patterns. The stability and charge delocalization of the molecule were studied by natural bond orbital (NBO) analysis. In addition, a molecular electrostatic potential map (MEP) of the title compound has been analyzed for predicting the reactive sites. NLO properties and Mulliken charges were also calculated and interpreted. The lowering in the HOMO and LUMO energy gap explains the eventual charge transfer interactions that take place within the molecules.

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