title: On the spectroscopic analyses of 3-Hydroxy-1-Phenyl-Pyridazin-6(2H)one (HPHP): A comparative experimental and computational study.
abstract: We have systematically calculated various physical characteristics such as optimized molecular structural parameters, vibrational frequencies, HOMO-LUMO energy gap, total dipole moment and thermochemical parameters: nuclear repulsion energy, ionization energy, electron affinity, global hardness, electronic chemical potential, global electrophilicity index and finally softness (ζ) using DFT/B3LYP utilizing 6-311G(d,p) basis set for 3-Hydroxy-1-Phenyl-Pyridazin-6(2H)one (HPHP). Also, HPHP nonlinear optical (NLO) properties have been checked by DFT/B3LYP utilizing 6-311G(d,p) basis set. In addition, we have investigated the influence of exposure to UV radiation on HPHP physical properties at the same level of theory. Our results show that HPHP possesses a dipole moment (2.68Debye) and HOMO-LUMO energy gap of 3.99eV that emphasize its high applicability for manufacturing photovoltaic devices such as solar cells. After exposure to UV radiation, the HPHP dipole moment has been lowered from 2.68 to 2.3Debye due to UV radiation. Moreover, a double spin in HPHP has been observed, as electrons are aligned according to their spin state. Electrons (spin ↑) and (spin ↓) are aligned in alpha and beta levels with energy gaps 3.82 and 3.17eV, respectively. This anomalous behavior may be justified by considering that HPHP undergoes anomalous Zeeman-like effect. The presence of this phenomenon in HPHP introduces it as a modern organic semiconductor which has high applicability to be used in modern spintronics.
authors.affiliation: Molecular Modeling Simulation Group, Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt. Electronic address: mohamed_mansy878@yahoo.com.
authors.forename: M A M
authors.initials: MA
authors.lastname: El-Mansy
authors.affiliation: Nano-Science & Semiconductor Laboratories, Department of Physics, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
authors.forename: M S
authors.initials: MS
authors.lastname: El-Bana
authors.affiliation: Nano-Science & Semiconductor Laboratories, Department of Physics, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
authors.forename: S S
authors.initials: SS
authors.lastname: Fouad
keywords: DFT/B3LYP; DOS; HOMO-LUMO energy gap; MEP; NLO