• K. B. Chethan Kumar

In the field of molecular chemistry, the design and investigation of novel compounds with tailored properties are of paramount importance in various scientific domains, including drug discovery, materials science, and organic electronics. This study delves into the quantum computational exploration of oxadiazole-containing Schiff base derivatives, a class of compounds known for their versatile nature and intriguing characteristics. To comprehensively understand and predict the properties of these derivatives, advanced computational techniques, particularly Density Functional Theory (DFT), were employed. DFT provides a quantum-mechanical foundation for understanding the electronic structure, energy levels, and various properties of molecules. The results of this study provide valuable insights into the electronic structure, energy levels, and molecular properties of these compounds, bridging the gap between theoretical insights and practical applications. This work paves the way for innovative developments in the field of molecular chemistry.

Oxadiazole, Schiff base, DFT, MEP, HOMO-LUMO.

"Quantum Computational Exploration of Oxadiazole-Containing Schiff Base Derivatives Using Density Functional Theory", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.10, Issue 12, page no.f256-f263, December-2023, Available :http://www.jetir.org/papers/JETIR2312529.pdf

"Quantum Computational Exploration of Oxadiazole-Containing Schiff Base Derivatives Using Density Functional Theory", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.10, Issue 12, page no. ppf256-f263, December-2023, Available at : http://www.jetir.org/papers/JETIR2312529.pdf