Electronic, structural and nonlinear optical investigation of manganese carbonyl complexes of isatin derivatives by DFT.

contextIsatin-Schiff bases have wide applications in chemistry. The π conjugated electronic system and heterocylic structure of these materials make them valuable for use as photosensitized materials. The delocalization of π-electrons throughout the structure causes the UV-vis absorption spectra to shift to longer wavelengths. In this study, the isatin manganese carbonyl complex shifted the UV-vis absorption wavelength to a longer wavelength (vis. 400-700 nm) compared with our previous studies. The isatin derivatives (ISE (3[4-ethyl(phenyl)imino][indoline-2-one]), ISB (3[4-butly(phenyl)imino][indoline-2-one])) and their Mn carbonyl complexes MnISE ((ISE)Mn(CO)

methodsGeometries were determined at the DFT level via the LANL2DZ basis set for Mn and cc-PVTZ for other atoms in the molecules with the B3LYP functional. The UV-vis absorption spectra and HOMO-LUMO energies of ISE, ISB, and their Mn complexes were calculated by Time-dependent DFT (TDDFT) with CAM-B3LYP using the same basis sets. The UV-vis absorption spectra of ISE were also measured in acetonitrile and compared with the calculated spectra, which were consistent with the experimental results. All calculations were repeated in different solvents with the polarizable continuum model (PCM).