Journal Highlight: 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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  • Published: Jun 8, 2015
  • Author: spectroscopyNOW
  • Channels: UV/Vis Spectroscopy
thumbnail image: Journal Highlight: Effect of thiophene rings on UV/visible spectra and non-linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective
Density functional theory (DFT) and time-dependent DFT are used to show how the number of thiophene rings in π-conjugated systems influence the absorption spectra and non-linear optical properties of dyes.

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

Journal of Physical Organic Chemistry, 2015, 28, 418-422
Asif Mahmood, Salah Ud-Din Khan, Usman Ali Rana, Muhammad Ramzan Saeed Ashraf Janjua, Mudassir Hussain Tahir, Muhammad Faizan Nazar and Yuzhi Song

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.

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