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Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine

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Abstract

Theoretical calculations on the structure of Th(IV) complex containing N, N’- bis(3-allyl salicylidene)-o-phenylenediamine (BASPDA) were performed using density functional theory (DFT) at the B3LYP/6-311G** level. The geometrical structural parameters and infrared spectra results of the Th(BASPDA)2 from the calculation were compared with the parallel dislocated structure (PDS) obtained in laboratory. The calculated structural parameters were in good agreement with the experimental results. In addition, based on the calculations, a stereoisomer SFS (staggered finger “ + ” structure) of the Th(BASPDA)2 complex was forecasted by the analysis of a comprehensive method. The charge distribution, structural parameters, bond order indices, spectral properties and thermodynamic properties as well as the molecular orbitals of the two possible crystal structures of Th(BASPDA)2 were also systematically studied. It was expected that this work could provide insightful information for understanding the properties of Th (BASPDA)2 complex at the molecular level.

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Acknowledgments

This work was supported by National Natural Science Foundation of China (No: 11275090 to C. Nie), and Hunan Provincial Natural Science Foundation for Distinguished Young Scholars (2015JJ1012 to Y.-W. Lin), and Scientific Research Fund of Hunan Provincial Education Department, China (12A116 to C. Nie).

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, University of South China, Hengyang, 421001, China

    Wenbo Lan, Sha Gao, Ying-Wu Lin, Lifu Liao, Xiaofeng Wang & Changming Nie

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  1. Wenbo Lan
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  2. Sha Gao
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  3. Ying-Wu Lin
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  4. Lifu Liao
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  5. Xiaofeng Wang
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  6. Changming Nie
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Correspondence to Changming Nie.

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Lan, W., Gao, S., Lin, YW. et al. Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine. J Mol Model 22, 224 (2016). https://doi.org/10.1007/s00894-016-3089-7

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  • DOI: https://doi.org/10.1007/s00894-016-3089-7

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