title: FT-IR spectroscopic analyses of 3-Methyl-5-Pyrazolone (MP).
abstract: In the present work both experimental and computational FT-IR spectroscopic studies on 3-Methyl-5-Pyrazolone (MP) were reported. Experimental FT-IR spectrum for MP compound is recorded in powder form. Important physical parameters were reported such as structural parameters, vibrational frequencies, entropy, total energy, total dipole moment and HOMO-LUMO energy gap using DFT/B3LYP/6-311G(d,p) basis set. MP molecule has a total dipole moment of 2.83 Debye and HOMO-LUMO energy gap of 5.80 eV. Results indicate also that exposure to UV changes the spin from singlet to doublet state; one can conclude that MP compound may undergo anomalous Zeeman like effect.
authors.affiliation: Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
authors.forename: M M
authors.initials: MM
authors.lastname: El-Nahass
authors.forename: M A
authors.initials: MA
authors.lastname: Kamel
authors.forename: A A
authors.initials: AA
authors.lastname: El-Barbary
authors.forename: M A M
authors.initials: MA
authors.lastname: El-Mansy
authors.forename: M
authors.initials: M
authors.lastname: Ibrahim
mesh_terms: D004560:Electricity; D008958:Models, Molecular; D008968:Molecular Conformation; D011208:Powders; D047069:Pyrazolones / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014466:Ultraviolet Rays; D014732:Vibration
chemical_list: D011208:Powders; D047069:Pyrazolones