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

被引：30

作者：

Irfan, Muhammad ^{[1
]}

Iqbal, Javed ^{[1
,2
]}

Eliasson, Bertil ^{[3
]}

Ayub, Khurshid ^{[4
]}

Rana, Usman Ali ^{[5
]}

Khan, Salah Ud-Din ^{[5
]}

机构：

[1] Univ Agr Faisalabad, Dept Chem, Faisalabad 38040, Pakistan

[2] Univ Agr Faisalabad, Punjab Bioenergy Inst, Faisalabad 38040, Pakistan

[3] Umea Univ, Dept Chem, S-90187 Umea, Sweden

[4] COMSATS Inst Informat Technol Abbottabad, Dept Chem, Kpk 22060, Pakistan

[5] King Saud Univ, Coll Engn, Sustainable Energy Technol Ctr, POB 800, Riyadh 11421, Saudi Arabia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1130卷

关键词：

Benchmarking; Coumarin; UV/Vis spectra; DFT; Density of states; Geometry optimization; DENSITY-FUNCTIONAL THEORY; REDUCTION POTENTIALS; ABSORPTION-SPECTRA; TD-DFT; CONSTITUENTS; FURANOCOUMARINS; DISSOCIATION; PERFORMANCE; COMPLEXES; MOLECULES;

D O I：

10.1016/j.molstruc.2016.11.026

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：603 / 616

页数：14

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