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Effect of thiophene rings on UV/visible spectra and non‐linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective |
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| Authors: | Asif Mahmood Salah Ud‐Din Khan Usman Ali Rana Muhammad Ramzan Saeed Ashraf Janjua Mudassir Hussain Tahir Muhammad Faizan Nazar Yuzhi Song |
| Affiliation: | 1. Department of Chemistry, University of Sargodha, Sargodha, Pakistan;2. Sustainable Energy Technologies Center, College of Engineering, King Saud University, Riyadh, Kingdom of Saudi Arabia;3. Department of Chemistry, University of Gujrat, Gujrat, Pakistan;4. College of Physics and Electronics, Shandong Normal University, Jinan, PR China |
| Abstract: | In this study, density functional theory (DFT) and time‐dependent DFT (TD‐DFT) theory are use to shed light on how the number of thiophene rings in π‐conjugated system influence the absorption spectra and non‐linear optical (NLO) properties of dyes. The results of theoretical computation show that the absorption spectra are gradually broadened and red‐shifted (384–542 nm) with increasing number of thiophene units. The theoretical examination on non‐linear optical properties was performed on the key parameters of polarizabilty and hyperpolarizability. A remarkable increase in non‐linear optical response was observed on insertion of thiophene rings in π‐spacer. Copyright © 2015 John Wiley & Sons, Ltd. |
| Keywords: | density functional theory hyperpolarizability organic dyes polarizability thiophene ring |