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

作者：Zara Zeenat; Iqbal Javed^*; Ayub Khurshid^*; Irfan Muhammad; Mahmood Athar; Khera Rasheed Ahmad; Eliasson Beall

来源：Journal of Molecular Structure, 2017, 1149: 282-298.

DOI：10.1016/j.molstruc.2017.07.093

• Benchmarking
• Carboline
• Carbazole UV/Vis spectra
• DFT
• Density of states
• Geometry optimization

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 13-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.

• 出版日期2017-12-5