Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach

Computational studies were carried out on three Zn(II) and three Ni(II) complexes, namely [NiL1(phen)2], [ZnL1(phen)2], [NiL2(phen)2], [ZnL2(phen)2], [NiL3(phen)2] and [ZnL3(phen)2]. These complexes were synthesized in 2014 by Raman and Mahalakshmi. Optimized structures of the studied complexes were calculated. IR and UV–Vis spectra were calculated and examined in detail. Additionally, non-linear optical (NLO) properties and natural electron configurations of the metal atoms were investigated using some quantum chemical parameters and natural bond orbital (NBO) analysis.

Graphical abstractThe optimized structures of some Zn(II) and Ni(II) phenanthroline complexes were obtained using the B3LYP method. The IR spectra of these complexes were examined in detail and the transition type for the main peak in the UV spectra of the complexes was determined in detail. FMO, NLO and MEP maps were investigated for each complexes.Figure optionsDownload full-size imageDownload as PowerPoint slide