Carborane tuning on iridium complexes: redox-switchable second-order NLO responses

Journal of Molecular Modeling
Jiao WangYong-Qing Qiu

Abstract

Much effort has been devoted to investigating the molecular geometries, electronic structures, redox properties and nonlinear optical (NLO) properties of Ir complexes involving o-, m- or p-carborane groups by density functional theory (DFT) methods. Switchable second-order NLO properties were induced by redox processes involving these complexes, and it was found that mainly the coordination bonds of Ir complexes changed during the oxidation process. Our calculations revealed that oxidation reactions have a significant influence on the second-order NLO response owing to the change in charge transfer pattern. The β tot values of oxidized species are at least ∼9 times larger for set I and ∼5 times larger for set II than those of the corresponding parent complexes. Introduction of carborane groups into ppy (phenylpyridine) ligands can enhance the second-order NLO response by 1.2- 1.6 times by a metal-to-ligand charge transfer (MLCT) transition between the Ir atom and carborane. The β tot of complex 2 [(ppy)2Ir(phen)](+) (phen = phenanthroline) is 3.3 times larger than that of complex 1 (ppy)2Ir(acce) (acce = acetylacetonate), which is caused by ligand-to-ligand charge transfer (LLCT) between ppy ligands and the ancillary ligand. Th...Continue Reading

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Citations

Feb 8, 2016·Journal of Molecular Graphics & Modelling·He ChenYong-Qing Qiu
Jul 13, 2018·Chemistry : a European Journal·Chiara BellomoCristina Prandi
Jul 2, 2020·Chemistry : a European Journal·Pablo Labra-VázquezRosario Núñez
May 26, 2021·Journal of Molecular Graphics & Modelling·Saima KhanKhurshid Ayub

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