Add time:08/10/2019         Source:sciencedirect.com

The structural parameters of 4-(4-chlorophenyl)-2-oxo-1,2,5,6-tetrahydrobenzo[h]quinoline-3-carbonitrile (CPC) and 4-[4-(dimethylamino) phenyl]-2-oxo-1,2,5,6-tetrahydrobenzo[h]quinoline-3-carbonitrile (MAPC) dyes were determined with DFT at three functionals, vis. B3LYP, CAM-B3LYP and ωB97XD with 6-311 ++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the available X-ray data of very similar molecules. A complete analysis of the observed spectra of the FT-IR, NMR (1H and 13C) and UV–Vis absorption and fluorescence emission spectral measurements have been given with TD-DFT at the same three functionals and basis set. Complete NBO analysis was also carried out to find the intermolecular electronic interactions and their stabilization energies. The global and local reactivity descriptors have been determined. NLO properties of these molecules have been investigated too. Charge distributions from Mulliken population, NBA and MEP are correlated. Calculated results and experimental findings are discussed and correlated for two reasons: (1) established the best DFT functionals reproduced the different experimental data and (2) to interpret and assist the possible biological potentials and corrosion inhibition of these compounds.

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