International Journal of Scientific Research and Engineering Development

International Journal of Scientific Research and Engineering Development


( International Peer Reviewed Open Access Journal ) ISSN [ Online ] : 2581 - 7175

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📑 Paper Information
📑 Paper Title Effect of Substituents on the Hyperpolarizability of TATB Derivatives using Density Functional Theory
👤 Authors Vinayak P. Deshmukh
📘 Published Issue Volume 8 Issue 5
📅 Year of Publication 2025
🆔 Unique Identification Number IJSRED-V8I5P98
📝 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.