Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 1H NMR and UV) investigations of 5-nitro-2-phenylbenzoxazole

• IR, Raman spectra and NBO analysis of 5-nitro-2-phenylbenzoxazole were reported.
• The wavenumbers are calculated theoretically using Gaussian09 software.
• The wavenumbers are assigned using PED analysis.
• The optimized geometrical parameters of 5-nitro-2-phenylbenzoxazole are in agreement with that of similar compounds.

The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of 5-nitro-2-phenylbenzoxazole have been investigated experimentally and theoretically. The energy and oscillator strength calculated by Time Dependent Density Functional Theory results almost compliments with experimental findings. Gauge-including atomic orbital 1H-NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer with in the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. molecular electrostatic potential was performed by the DFT method and the infrared intensities and Raman activities are also been reported. Fist hyperpolarizability is calculated in order to find its role in nonlinear optics. Antimicrobial properties indicated that the title compound possessed a broad spectrum activity against the tested Gram-positive, Gram-negative bacteria.

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