Abstract
In the present work we represent 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 2.83Debye and HOMO–LUMO energy gap of 5.80eV. 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.
•B3LYP as well as FTIR were utilized to analyze MP.•Vibrational assignments for MP was aided at B3LYP/6-311G(d,p).•MP has a dipole moment (2.83 Debye) and HOMO/LUMO band gap (5.8eV).•UV-Radiation changes the spin of MP from singlet to doublet state.•MP undergoes anomalous Zeeman like effect.
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 2.83Debye and HOMO–LUMO energy gap of 5.80eV. 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.