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

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• 作者：Muhammad Irfan^a ; Javed Iqbal^a ; ^b ; ^{javedkhattak79@gmail.com} ; ^{javed.iqbal@uaf.edu.pk} ; Bertil Eliasson^c ; Khurshid Ayub^d ; ^{Khurshid@ciit.net.pk} ; Usman Ali Rana^e ; Salah Ud-Din Khan^e
• 关键词：Benchmarking ; Coumarin ; UV/Vis spectra ; DFT ; Density of states ; Geometry optimization
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：603-616
• 全文大小：5439 K
• 卷排序：1130

文摘

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.