title: On the spectroscopic analyses of 3-(4-Hydroxy-1-methyl-2-oxo-1,2-dihydro-quinolin-3-yl)-2-nitro-3-oxo-propionic acid (HMQNP).
abstract: In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of HMQNP were reported. The FT-IR spectrum of HMQNP is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment, nuclear repulsion energy and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that HMQNP possesses a high dipole moment value of 9.3 Debye. HMQNP spin is doublet state which enhances frontier molecular orbitals to split into alpha (spin ↑) and beta (spin ↓) molecular orbitals with two different energy gaps 4.2 and 2.7 eV, respectively. HMQNP is highly recommended to be a more promising structure for many applications in optoelectronic devices such as solar cells.
authors.affiliation: 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: Chemistry Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
authors.forename: M M
authors.initials: MM
authors.lastname: Ismail
mesh_terms: D004583:Electrons; D008968:Molecular Conformation; D011422:Propionates / Q000737:chemistry*; D011804:Quinolines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: C000598766:3-(4-Hydroxy-1-methyl-2-oxo-1,2-dihydro-quinolin-3-yl)-2-nitro-3-oxo-propionic acid; D011422:Propionates; D011804:Quinolines; C029658:propionic acid
keywords: DFT/B3LYP; DOS; Dipole moment; FT-IR; HMQNP; HOMO–LUMO energy gap