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A structure and spectroscopy study about [16]cycloparaphenylene chiral molecule

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Abstract

An interesting chiral molecule with a double half-twisted π-electron system has been investigated with theoretical calculations. To investigate the geometry and electronic structure, the size of macrocyclic cavity, electrostatic potential (ESP) and density-of-states (DOS) were calculated. The multi-center bond order (MCBO) and AV1245 index were calculated to compare the aromaticity of phenylene groups. To investigate the spectroscopic properties, Raman, Raman Optical Activity (ROA), UV–Vis spectrum, fluorescence, CPL (circularly polarized luminescence) and ECD (electronic circular dichroism) spectra have been calculated and analyzed. The oscillator strengths, rotatory strengths and dissymmetry factor (glum) have been discussed.

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Acknowledgements

Thanks the High Performance Computation Laboratory of Changzhou University.

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Authors and Affiliations

  1. School of Petrochemical Engineering, Changzhou University, Changzhou, 213164, China

    Baozhu Yang

  2. School of Microelectronics and Control Engineering, Changzhou University, Changzhou, 213164, China

    Shuang Huang

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  1. Baozhu Yang
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  2. Shuang Huang
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BY and SH wrote the main manuscript text and prepared all the figures. All authors reviewed the manuscript.

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Correspondence to Shuang Huang.

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Yang, B., Huang, S. A structure and spectroscopy study about [16]cycloparaphenylene chiral molecule. Theor Chem Acc 142, 59 (2023). https://doi.org/10.1007/s00214-023-02999-6

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