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<p>This study presents an experimental and first-principles computational analysis of the optical response of two dihydropyrazole-carbohydrazide derivatives, 2a and 2c, using UV–Vis absorption, photoluminescence spectroscopy, geometry optimization, and TD-DFT calculations. Although both compounds belong to a previously reported bioactive family, their integrated optical/TD-DFT problem had not been addressed. Experimentally, absorption onsets near 400&#xa0;nm (2a) and 350&#xa0;nm (2c) yield optical-onset descriptors of 3.10 and 3.54&#xa0;eV, respectively, while photoluminescence maxima appear at ~ 600&#xa0;nm for both, revealing that the emissive state is less sensitive to methoxy substitution than the absorption edge. TD-DFT reproduces main UV bands at 330–334&#xa0;nm and supports transition assignments. Tauc-derived values are employed as empirical molecular descriptors rather than solid-state bandgaps. The combined approach validates TD-DFT as a complementary interpretive tool for rationalizing frontier-orbital trends and electronic transitions, while identifying potential applications in optical sensing, fluorescent labeling, and organic optoelectronics.</p> Graphical Abstract <p></p>

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Combined experimental and first-principles TD-DFT optical characterization of organic compounds 2a and 2c

  • 期刊论文

  • 发表日期：

    2026年7月20日

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  • R. Gómez-Aguilar,
  • N. Carmona-Aguilar,
  • N. Y. Ruiz-Montoya,
  • I. I. Padilla-Martínez

摘要

This study presents an experimental and first-principles computational analysis of the optical response of two dihydropyrazole-carbohydrazide derivatives, 2a and 2c, using UV–Vis absorption, photoluminescence spectroscopy, geometry optimization, and TD-DFT calculations. Although both compounds belong to a previously reported bioactive family, their integrated optical/TD-DFT problem had not been addressed. Experimentally, absorption onsets near 400 nm (2a) and 350 nm (2c) yield optical-onset descriptors of 3.10 and 3.54 eV, respectively, while photoluminescence maxima appear at ~ 600 nm for both, revealing that the emissive state is less sensitive to methoxy substitution than the absorption edge. TD-DFT reproduces main UV bands at 330–334 nm and supports transition assignments. Tauc-derived values are employed as empirical molecular descriptors rather than solid-state bandgaps. The combined approach validates TD-DFT as a complementary interpretive tool for rationalizing frontier-orbital trends and electronic transitions, while identifying potential applications in optical sensing, fluorescent labeling, and organic optoelectronics.

Graphical Abstract