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Rational design of metal-organic complexes with enhanced nonlinear optical properties: Joined computational-experimental studies

Dr. Kilina’s group closely works with Prof. W. Sun from NDSU on studying nonlinear optical properties of Ir(III) and Pt(II) complexes, with the goal to establish the relationship between photophysics and molecular structure and enabling a systematic design procedure for this important class of nonlinear absorbing materials. Nonlinear optical (NLO) materials with large and broadband nonlinear absorption are needed for numerous information and image processing technology applications, photodynamic therapy, and much more.



Although a variety of organic/organometallic compounds with strong nonlinear absorption have been discovered, it is still unclear how to rationally design molecules with optimal nonlinear absorption. Computational studies of the electronic and optical properties of these materials Dr. Kilina performs complement Prof. Sun’s experiments by providing character of optical transitions and predicting new chemical modification of ligands resulting in better photophysics of molecules. Results of their collaborative research are published in 6 peer-reviewed papers, with one have been featured on the cover of Dalton Transaction journal. For future direction they plan to investigate photophysical properties of Ir(III) and Cu(II) complexes and their functionalization of anchoring groups to attach them to the QD surface to facilitate hole transfer from the photoexcited QD.