Synthesis, FT-IR investigation and computational study of 5-[(4-Bromophenyl)acetamido]-2-(4-tert-butylphenyl) benzoxazole

The synthesis and antimicrobial properties of 5-[(4-Bromophenyl)acetamido]-2-(4-tert-butylphenyl) benzoxazole are reported in the present work. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization have been analyzed using NBO analysis. MEP was performed by the SDD method and the predicte infrared intensities have also been reported. Microbiological results indicated that the title compound possessed a broad spectrum activity against the tested Gram-positive, Gram-negative bacteria.