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)

In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of HMQNP were reported. The Fr-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 up arrow) and beta (spin down arrow) 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. (C) 2014 Elsevier B.V. All rights reserved.