A DFT study on second-order NLO properties of bis-cyclometalated Iridium(III) complexes with chelating dicarbene auxiliary ligands

Publication date: Available online 11 July 2019Source: Computational and Theoretical ChemistryAuthor(s): Yang Shen, Xiang Li, Jinting Ye, Yongqing QiuAbstractIridium 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.Graphical abstract

Source: Computational and Theoretical Chemistry - July 12, 2019 Category: Chemistry Source Type: research