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Synthesis, optical properties and DFT-TDDFT computational study of phenothiazine dye: donor-acceptor molecules

Fatimah A.M. Al-Zahrani (Chemistry Department, King Khalid University, Abha, Saudi Arabia)

Pigment & Resin Technology

ISSN: 0369-9420

Article publication date: 30 December 2022




The purpose of this study aims to synthesize a novel donor–acceptor dye based on phenothiazine as a donor (D) and nonconjugated spacer was devised and synthesized by condensing of 2,2'-(1H-indene-1,3(2H)-diylidene) dimalononitrile with aldehyde and the practical synthesis methodology as given in Scheme 1.


The prepared phenothiazine dye was systematically experimentally and theoretically examined and characterized using nuclear magnetic resonance spectroscopy (1H,13C NMR), Fourier-transform infrared spectroscopy (IR) and high-resolution mass spectrometry. Density functional theory (DFT) and time-dependent density functional theory DT-DFT calculations were implemented to determine the electronic properties of the new dye


The UV-Vis absorption and fluorescence spectroscopy of the synthesized dye was investigated in a variety of solvents with varying polarities to demonstrate positive solvatochromism correlated with intramolecular charge transfer (ICT). The probe’s quantum yields (Фf) are experimentally measured in ethanol, and the Stokes shifts are found to be in the 4846–9430 cm−1 range.


The findings depicted that the novel (D-π-A) chromophores may act as a significant factor in the organic optoelectronics.



The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Small Groups. (Project under grant number (RGP.1/252/43).


A.M. Al-Zahrani, F. (2022), "Synthesis, optical properties and DFT-TDDFT computational study of phenothiazine dye: donor-acceptor molecules", Pigment & Resin Technology, Vol. ahead-of-print No. ahead-of-print.



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