Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT)
Indocyanine green is a great near-infrared fluorescence with good luminescent properties and important medical applications. In this paper, the theoretical spectrum and orbital model of its molecular level are established. The two most probable conformations were studied, and their energies, vibrati...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2022-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2022/4321595 |
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| _version_ | 1849686136142692352 |
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| author | Zhao Liu Shu-Tao Wang Yan-Song Hu Jia-Rong You Yong-Sheng Xv Jun-Qiang Lei |
| author_facet | Zhao Liu Shu-Tao Wang Yan-Song Hu Jia-Rong You Yong-Sheng Xv Jun-Qiang Lei |
| author_sort | Zhao Liu |
| collection | DOAJ |
| description | Indocyanine green is a great near-infrared fluorescence with good luminescent properties and important medical applications. In this paper, the theoretical spectrum and orbital model of its molecular level are established. The two most probable conformations were studied, and their energies, vibrational spectra, UV-Vis absorption spectra, frontier molecular orbitals (HOMO and LUMO), and energy gaps were obtained by density functional theory (DFT) calculations, respectively. This provides a theoretical and design basis for the development of novel dyes similar to indocyanine green dyes and a reference case for improved application methods and synthetic predesign of novel fluorescent dyes. |
| format | Article |
| id | doaj-art-b8fc9e12f20049b7a85bfb79f1967526 |
| institution | DOAJ |
| issn | 2090-9071 |
| language | English |
| publishDate | 2022-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-b8fc9e12f20049b7a85bfb79f19675262025-08-20T03:22:49ZengWileyJournal of Chemistry2090-90712022-01-01202210.1155/2022/4321595Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT)Zhao Liu0Shu-Tao Wang1Yan-Song Hu2Jia-Rong You3Yong-Sheng Xv4Jun-Qiang Lei5First Hospital of Lanzhou UniversityState Key Laboratory of Applied Organic ChemistryState Key Laboratory of Applied Organic ChemistryFirst Hospital of Lanzhou UniversityFirst Hospital of Lanzhou UniversityFirst Hospital of Lanzhou UniversityIndocyanine green is a great near-infrared fluorescence with good luminescent properties and important medical applications. In this paper, the theoretical spectrum and orbital model of its molecular level are established. The two most probable conformations were studied, and their energies, vibrational spectra, UV-Vis absorption spectra, frontier molecular orbitals (HOMO and LUMO), and energy gaps were obtained by density functional theory (DFT) calculations, respectively. This provides a theoretical and design basis for the development of novel dyes similar to indocyanine green dyes and a reference case for improved application methods and synthetic predesign of novel fluorescent dyes.http://dx.doi.org/10.1155/2022/4321595 |
| spellingShingle | Zhao Liu Shu-Tao Wang Yan-Song Hu Jia-Rong You Yong-Sheng Xv Jun-Qiang Lei Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT) Journal of Chemistry |
| title | Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT) |
| title_full | Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT) |
| title_fullStr | Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT) |
| title_full_unstemmed | Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT) |
| title_short | Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT) |
| title_sort | theoretical study on spectrum and luminescence mechanism of indocyanine green dye based on density functional theory dft |
| url | http://dx.doi.org/10.1155/2022/4321595 |
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