Malays. J. Anal. Sci. Volume 29 Number 2 (2025): 1293

Research Article

Theoretical investigation of electronic and non-linear optical properties of new D-π-A compounds: A TD-DFT approach

Said Kerraj^1*, Ahmed Arif², Younes Rachdi¹, Said Zouitina¹, Mohammed El idrissi², and Said Belaaouad¹

¹Laboratory Physical Chemistry of Materials, Department of chemistry, Faculty of Sciences Ben M’Sik, University Hassan II, Casablanca, Morocco

²Team of Chemical Processes and Applied Materials, Faculty Polydisciplinary Sultan Moulay Slimane University, Beni-Mellal Morocco

^*Corresponding author: Krjsaid@gmail.com

Received: 28 August 2024; Revised: 4 December 2024; Accepted: 6 January 2025; Published: 24 April 2025

Abstract

This study evaluates the electronic structure, charge transfer properties, and non-linear optical (NLO) potential of five new organic dyes with a Donor-π-Acceptor (D-π-A) structure, containing the commonly used anchoring group, cyanoacrylic acid. DFT/B3LYP calculations were carried out using a 6-31G(d,p) basis set. The optimized geometries indicate many frontiers molecular orbitals with energy gaps ranging from 1.766 to 2.717 eV, with MK162 having the lowest bandgap, making it a promising option for organic solar cells. Natural bond orbital (NBO) study reveals extensive electron delocalization, demonstrating strong donor-acceptor interactions within each molecule, notably for MC20 and MK162, with high stabilization energies indicating significant charge transfer properties. The Mulliken charge distribution shows that sulfur has a positive charge, while the carbon atoms that are close to sulfur have negative charges, which facilitates charge transfer. Furthermore, MK162 has the greatest levels of polarizability, hyperpolarizability, and dipole moments among the molecules examined by NLO analysis, making it the most promising of the group. These results support the possibility that these organic dyes might be useful options for organic solar cells.

Keywords: Donor–π–Acceptor, TD-DFT, NLO, NBO, intramolecular charge transfer

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