DFT- HF and Experimental Calculation of the UV-Vis Absorption Spectra of Isonitrosoacetophenone INAP (C8H7NO2)

Abstract

The Density Functional Theory (DFT) and Hartery Fock (HF) Calculation has been performed for the fully optimized ground state structure of isonitrosoacetophenone (INAP) compound, to investigate the electronic absorption properties for INAP (C₈H₇NO₂). DFT and HF method were used along with (6-311g, 6-311g(d) and 6-311g (d,p) basis set for vertical excitation energy of electronic spectra. In addition, the UV-Vis results were obtained from the simulation using the Gaussian software employing DFT and HF method and experimental using a UV-Vis spectrometer device. The results of the two methods (DFT and HF) were compared with the experimental results, which show that the results of 10676 M.cm^-1 for experimental, 7500 M.cm^-1 for HF (basis set 6-311g) method basis set and 9100 Mcm^-1 for HF (basis set 6-311g (d) method basis set] for vertical excitation energy of electronic spectra. We find that HF (basis set 6-311g (d,p) method abstract agree for experimental results than the DFT method.