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DFT Study on Redox-Switchable Second-Order Nonlinear Optical Properties of η5-M...

Density functional theory (DFT) has been carried out to investigate the switching of the second-order nonlinear optical (NLO) properties of η5-monocyclopentadienyliron(II) and ruthenium(II) model complexes presenting 5-(3-(thiophen-2-yl)benzo[c]thiophen-1-yl)thiophene-2-carbonitrile as a ligand. The switching properties were induced by redox means. Both oxidation and reduction stimulus have been considered and ...