Synthesis, Spectroscopic Characterization and DFT Investigation of a Novel Quinoxaline Derivatives

Author(s)	Mr. Ajay Kumar, Mr. Md Shaklain, Ms. Rafat Hajra, Dr. Md. Serajul Haque Faizi
Country	India
Abstract	A novel quinoxaline derivatives compound incorporating heterocyclic moieties and carbonyl functionality was synthesized and comprehensively characterized using spectroscopic and computational techniques. The structural elucidation was performed using ¹H NMR, UV-visible, and FT–IR spectroscopy, confirming the presence of aromatic rings, azomethine linkage, and carbonyl groups. Density Functional Theory (DFT) calculations were carried out to investigate the electronic structure, frontier molecular orbitals (HOMO–LUMO), and global reactivity descriptors. The calculated HOMO and LUMO energies were found to be –6.17 eV and –2.09 eV, respectively, with an energy gap of 4.08 eV, indicating moderate chemical reactivity and good kinetic stability. The orbital distribution suggests significant intramolecular charge transfer (ICT) from the aromatic donor region to the heteroatom-containing acceptor region. These findings highlight the potential of the synthesized compound for applications in medicinal and materials chemistry.
Keywords	DFT, HOMO–LUMO, NMR, FT–IR, heterocyclic compound, intramolecular charge transfer
Field	Chemistry
Published In	Volume 8, Issue 3, May-June 2026
Published On	2026-05-20
DOI	https://doi.org/10.36948/ijfmr.2026.v08i03.79094

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