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Theoretical Study on Spectrum and Luminescence Mechanism of Cy5.5 and Cy7.5 Dye Based on Density Functional Theory (DFT).
Liu, Zhao; Meng, Xv; Zhang, Zhengze; Liu, Runzhang; Wang, Shutao; Lei, Jun-Qiang.
Afiliación
  • Liu Z; First Hospital of Lanzhou University, Lanzhou University, 222 South Tianshui Road, Lanzhou, 730000, P. R. China.
  • Meng X; First Hospital of Lanzhou University, Lanzhou University, 222 South Tianshui Road, Lanzhou, 730000, P. R. China.
  • Zhang Z; Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
  • Liu R; First Hospital of Lanzhou University, Lanzhou University, 222 South Tianshui Road, Lanzhou, 730000, P. R. China.
  • Wang S; College of Chemistry and Chemical Engineering, Lanzhou University, 222 South Tianshui Road, Lanzhou, 730000, P. R. China.
  • Lei JQ; First Hospital of Lanzhou University, Lanzhou University, 222 South Tianshui Road, Lanzhou, 730000, P. R. China. leijq2011@126.com.
J Fluoresc ; 2023 Dec 05.
Article en En | MEDLINE | ID: mdl-38051402
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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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Fluoresc Asunto de la revista: BIOFISICA Año: 2023 Tipo del documento: Article Pais de publicación: Países Bajos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Fluoresc Asunto de la revista: BIOFISICA Año: 2023 Tipo del documento: Article Pais de publicación: Países Bajos