Experimental and DFT studies on the vibrational and electronic spectra and NBO analysis of 2-amino-3-((E)-(9-p-tolyl-9H-carbazol-3-yl) methyleneamino) maleonitrile.

Highlights: [•] The FT-IR, FT-Raman spectra and UV–Vis of the title compound have been recorded experimentally. [•] Optimized geometry, vibrational frequencies, IR and Raman intensities are obtained with RHF and six DFT methods. [•] The complete assignments of the experimental spectra are performed on the basis of the potential energy distribution (PED). [•] The absorption spectra of the compound were computed both in gas-phase and in DMF solution. [Copyright &y& Elsevier]