DFT studies of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate compound

Authors : Cemile Baydere Demir

Pages : 1072-1088

Doi:10.29130/dubited.1552103

View : 89 | Download : 86

Publication Date : 2025-07-31

Article Type : Research Paper

Abstract :In the study, the title compound 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate (PIP) was deliberated spectroscopically. Molecular geometry (bond length, bond angle), electronic properties (electronegativity, chemical potential, global hardness, global softness), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charge were calculated using the density functional theory DFT/B3LYP method 6−311G++(d,p) level of theory. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), Mulliken charges recognize the chemically active sites of this molecule responsible for its chemical reactivity. The natural bond orbital (NBO) analysis gives an efficient methodology for investigating the inter- and intramolecular bonding, charge transfer and hyperconjugative interactions in molecular systems. TD–DFT calculations were performed at the B3LYP/6–311G++(d,p) level of theory to obtain information about excited states and absorption characteristics.
Keywords : İmidazo [1, 2-a] piridin, DFT metodu, HOMO, LUMO enerjileri

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