Spectroscopic and quantum chemical studies on bromopyrazone

• FT-IR, micro-Raman and UV spectroscopies of bromopyrazone have been experimentally recorded.
• Quantum chemical calculations of bromopyrazone have been performed with DFT/B3LYP/6-311++G(d,p) level.
• HOMO, LUMO, NBO and NLO analyses have been theoretically investigated.

In this study, the FT-IR, micro-Raman and UV–vis. spectra of bromopyrazone molecule, C10H8BrN3O, (with synonym,1-phenyl-4-amino-5-bromopyridazon-(6) or 5-amino-4-bromo-2-phenyl-3(2H)-pyridazinone) were recorded experimentally. The molecular structure, vibrational wavenumbers, electronic transition absorption wavelengths in ethanol solvent, HOMOs and LUMOs analyses, molecular electrostatic potential (MEP), natural bond orbitals (NBO), nonlinear optical (NLO) properties and atomic charges of bromopyrazone molecule have been calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set in ground state. The obtained results show that the calculated vibrational frequencies and UV–vis. values are in a good agreement with experimental data.

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