title: Spectroscopic and quantum chemical studies on bromopyrazone.
abstract: 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.
authors.affiliation: Vocational High School of Health Services, Giresun University, Güre Campus, 28200 Giresun, Turkey.
authors.forename: Halil
authors.initials: H
authors.lastname: Gökce
authors.affiliation: Süleyman Demirel University, Faculty of Arts and Sciences, Physics Department, Çünür East Campus, 32260 Isparta, Turkey. Electronic address: semihabahceli@sdu.edu.tr.
authors.forename: Semiha
authors.initials: S
authors.lastname: Bahçeli
mesh_terms: D004583:Electrons; D054879:Halogenation; D008958:Models, Molecular; D011724:Pyridazines / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D011724:Pyridazines
keywords: Bromopyrazone; DFT calculations; Electronic properties; UV–vis. spectroscopy; Vibrational spectroscopy