A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds

A comparative study of UV/Visible spectra of carboline and carbazole derivatives was conducted by employing the Density Functional Theory (DFT) approach. In this study, the geometries of ground and excited states, excitation energy and absorption spectra were estimated by using seven different DFT functional; CAM-B3LYP, B3LYP, MPW1PW91, PBE, B3PW91, WB97XD and HSE06 with 6-31G basis set. Moreover, five different basis sets 3-21G, 6-31G, DGDZVP, DGTZVP and SDD were also investigated with the CAM-B3LYP and WB97XD functional to take out the best combination of functional and basis set. CAM-B3LYP/6-31G and WB97XD/DGDZVP combination were found to have closest agreement with the experimental values of β-carboline derivatives and carbazole derivatives, respectively. This study provided an insight about the electronic characteristics of the selected compounds and provided an effective tool for developing and designing the better UV absorber compounds. A comparative study of UV/Visible spectra of carboline and carbazole derivatives was conducted by employing the Density Functional Theory (DFT) approach. CAM-B3LYP/6-31G and WB97XD/DGDZVP combination were found to have close agreement with the experimental values of β-carboline derivatives and carbazole derivatives respectively. [Display omitted] •A comparative study of UV/Visible spectra of carbolines and carbazoles is conducted.•CAM-B3LYP/6-31G and WB97XD/DGDZVP reproduced experimental results in excellent way.•The functionals and basis set show positive % RD with respect to experimental values.