DFT/TD-DFT Study of D–π–A dyes explore the NLO properties

Authors

  • Aqeel Ali university of basrah
  • Nooraldeen Toama

DOI:

https://doi.org/10.32792/utq/utjsci/v10i1.922

Abstract

The molecular structures and optical properties of six different N.dimethylphenylendiamino dyes were analyzed using a combination of DFT functionals (B3LYP and Cam-B3LYP/6-311+G(p,d)). The six dyes are D1-D6. The various parameters of the solvated phase, such as the polarizabilities, hyperpolarizabilities, peak absorption wavelengths, and HOMO-LUMO energy gaps, were calculated and analyzed. The results of the study are in agreement with the results of the NLO activity order thiophene linker > pyrrole bridge. Compared to the dipyrrole versions, the designed dithiophene-linker dyes exhibit longer absorption wavelengths and smaller HOMO-LUMO gaps. The predicted first hyperpolarisability of dyes D1-D3 are higher than that of D4-D5. This is mainly due to its enhanced electron-withdraw ability and the long p-conjugating action of the thiophene moiety. Highly elevated total hyperpolarisability of the designed dyes, suggests its potential application in organic NLO devices, which is expected to be useful.

 

Author Biography

  • Nooraldeen Toama

     

     

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Published

2023-06-28

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How to Cite

DFT/TD-DFT Study of D–π–A dyes explore the NLO properties. (2023). University of Thi-Qar Journal of Science, 10(1), 36-41. https://doi.org/10.32792/utq/utjsci/v10i1.922