Abstract
The Frontier molecular orbitals, UV–Vis absorption spectra, electron excitation properties, and triplet excited states of 1 and 2 were investigated using the density functional theory (DFT) method and time-dependent DFT in this work. The results have shown that S0 → S1/S0 → S2 transition of 1 is localized excitation, while that of 2 belongs to unidirectional charge transfer excitation. Both of S0 → S3 for 1 and 2 are center-symmetric charge transfer excitation. In addition, based on the simulation of the triplet state, the theoretical phosphorescence wavelengths of 1 and 2 are 838 and 1060 nm, respectively. This study is expected to assist the design of photonic materials in the field of organometallic chemistry.
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