Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach

作者：Irfan Muhammad; Iqbal Javed^*; Eliasson Bertil; Ayub Khurshid^*; Rana Usman Ali; Khan Salah Ud Din

来源：Journal of Molecular Structure, 2017, 1130: 603-616.

DOI：10.1016/j.molstruc.2016.11.026

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

A benchmark study of UV/Visible spectra of Simple coumarins and Furanocoumarins derivatives was conducted by employing the Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) approaches. In this study the geometries of ground and excited states, excitation energy and absorption spectra were estimated by using the DFT functional CAM-B3LYP, WB97XD, HSEH1PBE, MPW1PW91 and TD-B3LYP with 6-31 + G (d,p) basis set. CAM-B3LYP functional was found to have close agreement with the experimental values of Furranocoumarin class of coumarins while MPW1PW91 gave close results for simple coumarins. 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2017-2-15