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• W3036611312 endingPage "119835" @default.
• W3036611312 startingPage "119835" @default.
• W3036611312 abstract "Abstract Density functional theory (DFT) calculations have been carried out to investigate the switching of the second-order nonlinear optical (NLO) properties of iridium(III) complexes. The aim of this paper is to calculate the substituent effect and redox effect on geometrical and electronic structures, redox center, UV–Vis absorption spectra and second-order nonlinear optical (NLO) properties. It is found that changing β-diketiminate ancillary ligand have little effect on first hyperpolarizabilities values, but the redox process can significantly enhance the second-order NLO responses. The βtot values of 1+, 2+ and 3+ oxidation states of the complexes are about 10.2 times, 19.7 times and 25.5 times larger than their corresponding neutral complexes, respectively. The βtot values of the complexes in their various reduction states 1-, 2- and 3- are about 13.2 times, 35.0 times and 8.5 times larger than neutral complexes, respectively. The complexes in their various reduction or oxidation states display larger first hyperpolarizabilities than neutral complexes due to the remarkable bathochromic shift of maximal absorption and the decrease of related transition energies. The theoretical investigation of these iridium complexes will be helpful for providing a fundamental guideline and reference for further research for novel NLO materials." @default.
• W3036611312 created "2020-06-25" @default.
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• W3036611312 date "2020-10-01" @default.
• W3036611312 modified "2023-10-16" @default.
• W3036611312 title "Second-order NLO properties of bis-cyclometalated iridium(III) complexes with β-diketiminate ancillary ligand: Substituent and redox effect" @default.
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• W3036611312 doi "https://doi.org/10.1016/j.ica.2020.119835" @default.
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