Assessing the quantum mechanical level of theory for prediction of UV visible absorption spectra of some aminoazobenzene dyes
Joint Authors
Mahmud, Assaf
Fadl al-Rahman
Khan, Salah al-Din
Source
Journal of Saudi Chemical Society
Issue
Vol. 19, Issue 4 (31 Jul. 2015), pp.436-441, 6 p.
Publisher
Publication Date
2015-07-31
Country of Publication
Saudi Arabia
No. of Pages
6
Main Subjects
Topics
Abstract EN
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.
American Psychological Association (APA)
Mahmud, Assaf& Khan, Salah al-Din& Fadl al-Rahman. 2015. Assessing the quantum mechanical level of theory for prediction of UV visible absorption spectra of some aminoazobenzene dyes. Journal of Saudi Chemical Society،Vol. 19, no. 4, pp.436-441.
https://search.emarefa.net/detail/BIM-590645
Modern Language Association (MLA)
Mahmud, Assaf…[et al.]. Assessing the quantum mechanical level of theory for prediction of UV visible absorption spectra of some aminoazobenzene dyes. Journal of Saudi Chemical Society Vol. 19, no. 4 (Jul. 2015), pp.436-441.
https://search.emarefa.net/detail/BIM-590645
American Medical Association (AMA)
Mahmud, Assaf& Khan, Salah al-Din& Fadl al-Rahman. Assessing the quantum mechanical level of theory for prediction of UV visible absorption spectra of some aminoazobenzene dyes. Journal of Saudi Chemical Society. 2015. Vol. 19, no. 4, pp.436-441.
https://search.emarefa.net/detail/BIM-590645
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 440-441
Record ID
BIM-590645