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Abstract
Iridium cyclometalated complexes with excellent nonlinear optical (NLO) properties in photophysical and redox properties have attracted considerable attention. The aim of this paper is calculate and analyze the redox effect on geometrical structures, UV–vis absorption spectra and second-order nonlinear optical (NLO) properties. The results show that the bis-cyclometalated Iridium(III) complexes have larger static first hyperpolarizabilities (βtot) values and they can be easily modulated by redox process. The redox complexes have obviously red-shifted with respect to the corresponding electronic transitions in the spectrum of neutral complexes to make the maximum absorption wavelength increased. And the βtot values of one-electron-reduced complexes are larger compared to that of oxidation state complexes and eigenstate. It is anticipative that the theoretical investigation of these iridium complexes will be helpful for providing an ideal model for redox switching of second-order NLO responses.
Published Version
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