Author: Rakhimova, Nodira; Eshchanov, Khushnudbek; Dushamov, Dilshod

Annotation: In this work, the electronic structure, thermodynamic stability, and spectral properties of 3-(1,3-dihydroxypropan-2-yl)benzo[d]oxazol-2(3H)-one were investigated using DFT and TD-DFT methods at the B3LYP/6-311G(d,p) level in acetonitrile medium. Mulliken charge distribution analysis confirmed the nucleophilic character of the nitrogen atom and supported the SN2 reaction mechanism. HOMO–LUMO analysis revealed significant electron delocalisation and molecular stability with an energy gap of 8.09 eV. Molecular electrostatic potential (MEP), UV–Vis, and FTIR spectroscopy analyses demonstrated strong intramolecular charge transfer, polarisation of the carbonyl group, and the presence of characteristic functional groups. Thermodynamic calculations indicated that the reaction proceeds spontaneously within the studied temperature range.

Keywords: Benzoxazolinone derivative, DFT calculations, HOMO–LUMO analysis, Mulliken charges, FTIR spectroscopy.

Pages in journal: 663 - 678