Assessing the quantum mechanical level of theory for prediction of UV/Visible absorption spectra of some aminoazobenzene dyes

Assessing the quantum mechanical level of theory for prediction of UV/Visible absorption spectra of some aminoazobenzene dyes

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...

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Bibliographic Details
Main Authors: Asif Mahmood, Salah Ud-Din Khan, Fazal ur Rehman
Format: Article
Language:English
Published: Elsevier 2015-07-01
Series:Journal of Saudi Chemical Society
Subjects:
UV/Visible spectra
Solvation models
CAM-B3LYP
LC-BLYP
BHandHLYP
PBE0
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610314000854

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http://www.sciencedirect.com/science/article/pii/S1319610314000854

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