Details

Autor(en) / Beteiligte

• Mahmood, Asif
• Khan, Salah Ud-Din
• Rana, Usman Ali
• Janjua, Muhammad Ramzan Saeed Ashraf
• Tahir, Mudassir Hussain
• Nazar, Muhammad Faizan
• Song, Yuzhi

Titel

Effect of thiophene rings on UV/visible spectra and non-linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective

Ist Teil von

• Journal of physical organic chemistry, 2015-06, Vol.28 (6), p.418-422

Ort / Verlag

Bognor Regis: Blackwell Publishing Ltd

Erscheinungsjahr

2015

Quelle

Wiley-Blackwell Journals

Beschreibungen/Notizen

• 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. In this study, quantum chemical methodologies are use to shed light on how the number of thiophene rings in π‐conjugated system influences the absorption spectra and non‐linear optical 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. A remarkable increase in non‐linear optical response was observed on insertion of thiophene rings in π‐spacer.