Abstract
In this work, we report a theoretical study on molecular structure, NBO, and electronic spectrum analysis of iridanaphthalene and substituted iridanaphthalene. The structural parameters exhibit a good agreement with the experimental results for synthesized iridanaphthalene. Nucleus-independent chemical shift calculations were used for studying of aromaticity in these complexes and the reactivity of these species was studied by global reactivity descriptors. The TDOS and PDOS diagrams were plotted. The nonlinear optical behavior of these complexes was studied by calculation of first hyperpolarizability values. The most intense electronic transition energy and oscillator strength of complexes were calculated by time-dependent density functional theory. The effect of substitution on the electronic charge distribution of all species was studied.
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