Effect of Substituents on the Hyperpolarizability of TATB Derivatives using Density Functional Theory
Year: 2025
Type: article
Abstract: In this study, we investigate the nonlinear optical (NLO) properties of substituted derivatives of 1,3,5‑triamino‑2,4,6‑trinitrobenzene (TATB) using density functional theory (DFT). Emphasis is placed on the first hyperpolarizability (β), a key parameter governing molecular NLO response. A series of electron-donating and electron-withdrawing substituents were introduced at various positions on the TATB ring to assess their influence on molecular geometry, electronic structure, and β values. The B3LYP functional with the 6-311++G(d,p) basis set was employed for geometry optimizations and hyperpolarizability calculations. Results reveal a strong correlation between the nature of the substituent and the enhancement or suppression of NLO properties. Donor-acceptor substituted systems displayed significant intramolecular charge transfer, resulting in markedly increased β values. These findings provide molecular design insights for TATB-based NLO materials and suggest viable structural modifications to optimize optical performance. The study underlines the potential of tailored TATB derivatives in organic optoelectronic applications.
Author: Vinayak P. Deshmukh
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7084402430
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