Tuning the push-pull configuration for efficient second-order nonlinear optical properties in some chalcone...

Area of Science:

• Computational Chemistry
• Materials Science
• Optoelectronics

Background:

• Nonlinear optical (NLO) materials are crucial for advanced photonic technologies.
• Chalcone derivatives offer a promising scaffold for tuning NLO properties.
• Understanding structure-property relationships is key to designing efficient NLO-phores.

Purpose of the Study:

• To computationally investigate and enhance the second-order NLO properties of chalcone derivatives.
• To explore the impact of push-pull configurations on intramolecular charge transfer and hyperpolarizability.
• To establish structure-NLO property relationships for newly synthesized chalcone derivatives.

Main Methods:

• Density Functional Theory (DFT) methods, including B3LYP and M06, were employed.
• Molecular geometries were optimized using the B3LYP/6-311G** level of theory.
• Static and frequency-dependent first hyperpolarizability (βtot) were calculated using the M06/6-311G** level.

Main Results:

• Designed chalcone derivatives exhibited significantly enhanced static first hyperpolarizability (βtot) compared to the parent molecule.
• System 2 showed a 3-fold increase, and System 3 showed a 5-fold increase in βtot.
• Dynamic frequency-dependent hyperpolarizability (μβω) values were also substantially larger, with values up to 1913.46×10⁻⁴⁸ esu at 1400nm.

Conclusions:

• The designed chalcone derivatives demonstrate superior NLO performance.
• Push-pull configurations effectively enhance intramolecular charge transfer, leading to improved NLO properties.
• These findings highlight the potential of these derivatives as efficient NLO-phores for modern applications.