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Theoretical Investigation on the Structural and Spectroscopic Properties of “Cross” [Anthraquinone-Diamine/Diimine-Pt] Complexes

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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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Funding

This work is financially supported by the Talent Scientific Research Fund of LSHU (no. 2016XJJ-010), the 2016 General Project of Education Department of Liaoning Province (no. L2016003), the Doctoral Research Fund of Liaoning Science and Technology Department (no. 20170520158), the Opening Funds of Key Laboratory of Synthetic and Biological Colloids, Ministry of Education, Jiangnan University (JDSJ2018-05) and the Opening Project of State Key Laboratory of Polymer Materials Engineering (Sichuan University) (Grant no. sklpme2019-4-24).

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Authors and Affiliations

  1. College of Chemistry, Chemical Engineering and Environmental Engineering, Liaoning Shihua University, 113001, Fushun, Liaoning, China

    Jinjin Wang, Wangbin Chen, Zhimin Ma, Xiaorong Wang & Jiao Han

  2. Key Laboratory of Synthetic and Biological Colloids, Ministry of Education, School of Chemical and Material Engineering, Jiangnan University, 214122, Wuxi, P.R. China

    Yufang Song & Hongji Zhang

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  1. Jinjin Wang
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  2. Yufang Song
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  3. Wangbin Chen
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  4. Zhimin Ma
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  5. Xiaorong Wang
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  6. Jiao Han
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  7. Hongji Zhang
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Correspondence to Xiaorong Wang.

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Jinjin Wang, Song, Y., Chen, W. et al. Theoretical Investigation on the Structural and Spectroscopic Properties of “Cross” [Anthraquinone-Diamine/Diimine-Pt] Complexes. Russ. J. Phys. Chem. 93, 2570–2574 (2019). https://doi.org/10.1134/S0036024419120112

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  • DOI: https://doi.org/10.1134/S0036024419120112

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