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The effect of substitution in the axial 4' position by electron withdrawing (EW) and donating (ED) groups on the ground and excited state properties of the complex is investigated in a systematic study. DFT calculations are used to determine the geometric and electronic structures of the substituted complexes, and these calculated results were compared to experimental results from stationary and time-resolved spectroscopy. The question how this interplay of theory and experiment can be used in the context of ligand engineering is also considered.
Vankó et al. (Wed,) studied this question.
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