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Theoretical Study on Spectrum and Luminescence Mechanism of Cy5.5 and Cy7.5 Dye Based on Density Functional Theory (DFT)

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Abstract

Cy5.5 and 7.5 are the most commonly used NIR 2-region fluoresceins, which have good luminescence properties and important biomedical tracer applications. In this paper, their molecular non-covalent interactions, UV-Vis absorption spectra, main bond lengths, electrostatic potential distributions, frontier molecular orbitals (HOMO and LUMO) and energy gaps were calculated by density functional theory (DFT). We found that the differences in the luminescence properties and energy gaps of Cy5.5 and Cy7.5 molecules may be caused by the length of the conjugated chains between the two aromatic rings in the molecule. By calculating the relevant molecular characteristics, this paper can provide ideas and theoretical basis for the relevant modification and application, as well as the development of new fluorescent dyes.

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Funding

This research was funded by National Natural Science Foundation of China, grant number 81960323.

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Author notes

  1. Zhao Liu and Xv Meng contributed equally to this work

Authors and Affiliations

  1. First Hospital of Lanzhou University, Lanzhou University, 222 South Tianshui Road, Lanzhou, 730000, P. R. China

    Zhao Liu, Xv Meng, Runzhang Liu & Jun-Qiang Lei

  2. Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA

    Zhengze Zhang

  3. College of Chemistry and Chemical Engineering, Lanzhou University, 222 South Tianshui Road, Lanzhou, 730000, P. R. China

    Shutao Wang

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  1. Zhao Liu
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Contributions

Z. Liu conceived the scientific research project. Z. Liu and X. Meng completed the main content of this study. Z.-Z. Zhang performed the drawing of pictures in this paper. S.-T. Wang and R.-Z. Liu completed data collation and proofreading. Z.-Z. Zhang is responsible for maintaining the computing cluster. Z. Liu and J.-Q. Lei wrote the original manuscript. J.-Q. Lei completed review and proofreading of the manuscript.

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Correspondence to Jun-Qiang Lei.

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Liu, Z., Meng, X., Zhang, Z. et al. Theoretical Study on Spectrum and Luminescence Mechanism of Cy5.5 and Cy7.5 Dye Based on Density Functional Theory (DFT). J Fluoresc (2023). https://doi.org/10.1007/s10895-023-03525-4

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