期刊
JOURNAL OF SAUDI CHEMICAL SOCIETY
卷 19, 期 4, 页码 436-441出版社
ELSEVIER
DOI: 10.1016/j.jscs.2014.06.001
关键词
UV/Visible spectra; Solvation models; CAM-B3LYP; LC-BLYP; BHandHLYP; PBE0
资金
- Deanship of Scientific Research at King Saud University [RGP-VPP-255]
This quantum mechanical study was performed to assess the accuracy of level of theory for the prediction of UV/Visible spectra of aminoazobenzene dyes. Four solvation models (PCM, I-PCM, SCI-PCM and IEF-PCM) and four functionals (CAM-B3LYP, LC-BLYP, BHandHLYP and PBE0) were tested. Double and triple zeta basis sets with and without polarization and diffuse functions were used. All the solvation models showed the same level of error in the prediction of UV/Visible spectra. Among the tested functionals, PBE0 showed a close agreement to experimental values. Among, different basis sets, 6-311++ G showed best results. (C) 2014 King Saud University. Production and hosting by Elsevier B.V. All rights reserved.
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