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

A trip in the nonlinear optical properties of iridium complexes

“…Whereas efficient second-order NLO switches have been reported in the case of ruthenium [17,18,99], zinc [40,55,100], platinum [82,83,[101][102][103], nickel [102], and palladium [102] complexes, to the best of our knowledge no example has been reported involving iridium complexes. Nevertheless, iridium complexes, which have abundant valence states and rich electrochemical properties, could be excellent second-order NLO redox-switch molecular materials, as suggested by recent theoretical investigations [104][105][106].…”

“…These larger β values were attributed to the lower transition energy and to the bathochromic shift of the lowest energy absorption band [105]. Similarly, neutral bis-cyclometalated iridium(III) complexes with 2-(2,4-difluorophenyl)pyridines in combination with a chelating dicarbene ancillary ligands are characterized by large β values that can be easily modulated by redox processes [106]. The NLO response of the one-electron-reduced complexes are larger compared to that of the oxidized complexes, which themselves are usually larger than that of the neutral parent complex.…”

Tuning the luminescence of transition metal complexes with acyclic diaminocarbene ligands

“…Computational studies showed that iridium-cyclometallated species possess typical characteristics of thermally activated delayed fluorescence emitters with a potential to be used as novel electroluminescent devices. 82 A combination of DFT and TD-DFT calculations were used to predict the multi-state redox switchable nonlinear optics response 9 of iridium(III) ADC complexes like 7-9 83 and 12-15. 84 The nonlinear optics response can be easily modulated by the one electron redox processes and Ir(III) complexes like 7-15 can be applicable for redox second-order nonlinear optics switches with two redox states.…”

“…A combination of DFT and TD-DFT calculations were used to predict the multi-state redox switchable nonlinear optics response 9 of iridium( iii ) ADC complexes like 7–9 83 and 12–15 . 84 The nonlinear optics response can be easily modulated by one electron redox processes and Ir iii complexes like 7–15 can be applicable for redox second-order nonlinear optic switches with two redox states.…”

Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study

“…[16][17][18] NLO materials, for instance organic compounds and coordination complexes, have been extensively used in the last few decades. 15,[19][20][21][22][23][24] Organic compounds are most used as NLO materials due to their ease of synthesis, low cost, and versatility in tailoring their properties. One of the key benets of using organic materials is that through precise and distinct synthetic modications of the molecular structures, their physical and chemical properties can be customized.…”