Abstract
In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of 4-hydroxy-1-methyl-3-[2-nitro-2-oxoacetyl-2(1H)quinolinone (HMNOQ) was reported. The FT-IR spectrum of HMNCQ is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO–LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that HMNOQ is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (9 Debye) which indicates its high reactivity to interact with the surrounding molecules. The HOMO–LUMO energy gap of HMNOQ is 4eV.
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