Abstract
This research focused on the investigating electronic and optical properties of designed chromophores (TPTP1-TPTP5) to involve their comprehensive analysis, including geometry optimization, UV–Vis spectroscopy, analysis of the transition density matrix (TDM), and exploration of their nonlinear optical (NLO) responses. The chromophore TPTP1 and TPTP2 exhibit significant transitions, making them suitable for optical switching applications. The chromophore TPTP5 stood out with high values for linear polarizability (<α0>, 8.53 × 10-24 esu), first order polarizability β0 (3.86 × 10-24 esu), and second order hyperpolarizability (γ0, 6.41 × 10-24 esu), making it notable for its nonlinear optical response. A positive correlation was observed between their vertical ionization potential (VIP) and the γ0 related NLO response, indicating that higher VIP values correspond to stronger γ0 responses. Their UV–Vis spectroscopy was employed to examine the absorption properties of the chromophores, revealing the wavelengths (λmax) at which they absorbed light and their potential for light harvesting applications. The analysis of the TDM allowed for a deeper understanding of the redistribution of electron density during electronic transitions within the chromophores. This analysis provided valuable insights into the characteristics and nature of their excited states. Additionally, the research investigated the NLO responses of the chromophores, particularly focusing on their third harmonic generation (THG) properties. These NLO properties are crucial for potential applications in optical switches, frequency conversion, and optical signal processing. Overall, the findings from this research contribute to a comprehensive understanding of the electronic and optical properties of the designed chromophores. The obtained results open up new possibilities for their utilization in various technological fields, including light harvesting, photonics, and nonlinear optics.
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