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<p>Herein, we report the electronic, structural, and optical properties of hydrazinyl thiazoles. Based on previous work conducted in our laboratory, these thiazoles are potential candidates for the treatment of breast cancer. Gaussian software was used to calculate the density functional theory (DFT) and time-dependent DFT (TD-DFT) values of hydrazinyl thiazole analogs. DFT calculations were performed using the B3LYP/6-31G (d, p) level of theory. The optimized molecular geometry of all thiazole molecules was the C1 point group. Mulliken population analyses were carried out to predict the reactive sites of individual atoms in the thiazole molecules. The reactive sites for electrophilic and nucleophilic attacks were determined <i>via</i> a molecular electrostatic potential (MEP) map. The molecules were found to be less stable and more reactive owing to the smaller HOMO–LUMO energy gap. NBO analysis was used to identify the intra- and intermolecular interactions, and the molecules were stabilized by the π→π∗ delocalization interactions present in the molecular system. First-order hyperpolarizability and polarizability (nonlinear optical response-NLO) values of the molecules were also calculated. The results of the DFT/TD-DFT studies were compared with the experimental spectroscopic characteristics of the thiazoles. Exploring the structural, electronic, and optical properties of these hydrazinyl thiazoles may aid in the development of more efficient functional photovoltaic organic molecules. </p>

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An assessment of the structural, electronic and optical properties of some hydrazinyl thiazoles: Insights from experimental and theoretical studies

  • 期刊论文

  • 发表日期：

    2026年4月18日

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  • Maruthi Thalavara,
  • Akash Revanasiddappa Barikar,
  • Chethan Rajappa,
  • Vijayalaxmi Basawantarao Patil,
  • Manjunatha Devagondanahalli Hadagali

摘要

Herein, we report the electronic, structural, and optical properties of hydrazinyl thiazoles. Based on previous work conducted in our laboratory, these thiazoles are potential candidates for the treatment of breast cancer. Gaussian software was used to calculate the density functional theory (DFT) and time-dependent DFT (TD-DFT) values of hydrazinyl thiazole analogs. DFT calculations were performed using the B3LYP/6-31G (d, p) level of theory. The optimized molecular geometry of all thiazole molecules was the C1 point group. Mulliken population analyses were carried out to predict the reactive sites of individual atoms in the thiazole molecules. The reactive sites for electrophilic and nucleophilic attacks were determined via a molecular electrostatic potential (MEP) map. The molecules were found to be less stable and more reactive owing to the smaller HOMO–LUMO energy gap. NBO analysis was used to identify the intra- and intermolecular interactions, and the molecules were stabilized by the π→π∗ delocalization interactions present in the molecular system. First-order hyperpolarizability and polarizability (nonlinear optical response-NLO) values of the molecules were also calculated. The results of the DFT/TD-DFT studies were compared with the experimental spectroscopic characteristics of the thiazoles. Exploring the structural, electronic, and optical properties of these hydrazinyl thiazoles may aid in the development of more efficient functional photovoltaic organic molecules.