Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software
This study employs quantum chemical computational methods to predict the spectroscopic properties of fluorescent probes 2,6-bis(2-benzimidazolyl)pyridine (BBP) and (<i>E</i>)-3-(2-(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)vinyl)-9-(2-(2-methoxyethoxy)ethyl)-9<i&g...
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| Format: | Article |
| Language: | English |
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MDPI AG
2025-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/30/2/273 |
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| author | Ximeng Zhu Yongchun Wei Xiaogang Liu |
| author_facet | Ximeng Zhu Yongchun Wei Xiaogang Liu |
| author_sort | Ximeng Zhu |
| collection | DOAJ |
| description | This study employs quantum chemical computational methods to predict the spectroscopic properties of fluorescent probes 2,6-bis(2-benzimidazolyl)pyridine (BBP) and (<i>E</i>)-3-(2-(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)vinyl)-9-(2-(2-methoxyethoxy)ethyl)-9<i>H</i>-carbazole (BIMC). Using time-dependent density functional theory (TDDFT), we successfully predicted the fluorescence emission wavelengths of BBP under various protonation states, achieving an average deviation of 6.0% from experimental excitation energies. Molecular dynamics simulations elucidated the microscopic mechanism underlying BBP’s fluorescence quenching under acidic conditions. The spectroscopic predictions for BIMC were performed using the STEOM-DLPNO-CCSD method, yielding an average deviation of merely 0.57% from experimental values. Based on Einstein’s spontaneous emission formula and empirical internal conversion rate formulas, we calculated fluorescence quantum yields for spectral intensity calibration, enabling the accurate prediction of experimental spectra. To streamline the computational workflow, we developed and open-sourced the EasySpecCalc software v0.0.1 on GitHub, aiming to facilitate the design and development of fluorescent probes. |
| format | Article |
| id | doaj-art-dfdb469bc7c843229e48bfc444ace102 |
| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-dfdb469bc7c843229e48bfc444ace1022025-01-24T13:43:21ZengMDPI AGMolecules1420-30492025-01-0130227310.3390/molecules30020273Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting SoftwareXimeng Zhu0Yongchun Wei1Xiaogang Liu2School of Materials and Environment, Beijing Institute of Technology, Zhuhai 519088, ChinaSchool of Materials and Environment, Beijing Institute of Technology, Zhuhai 519088, ChinaSchool of Materials and Environment, Beijing Institute of Technology, Zhuhai 519088, ChinaThis study employs quantum chemical computational methods to predict the spectroscopic properties of fluorescent probes 2,6-bis(2-benzimidazolyl)pyridine (BBP) and (<i>E</i>)-3-(2-(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)vinyl)-9-(2-(2-methoxyethoxy)ethyl)-9<i>H</i>-carbazole (BIMC). Using time-dependent density functional theory (TDDFT), we successfully predicted the fluorescence emission wavelengths of BBP under various protonation states, achieving an average deviation of 6.0% from experimental excitation energies. Molecular dynamics simulations elucidated the microscopic mechanism underlying BBP’s fluorescence quenching under acidic conditions. The spectroscopic predictions for BIMC were performed using the STEOM-DLPNO-CCSD method, yielding an average deviation of merely 0.57% from experimental values. Based on Einstein’s spontaneous emission formula and empirical internal conversion rate formulas, we calculated fluorescence quantum yields for spectral intensity calibration, enabling the accurate prediction of experimental spectra. To streamline the computational workflow, we developed and open-sourced the EasySpecCalc software v0.0.1 on GitHub, aiming to facilitate the design and development of fluorescent probes.https://www.mdpi.com/1420-3049/30/2/273fluorescent probepH responsivenessmolecular dynamics simulationquantum chemical calculation |
| spellingShingle | Ximeng Zhu Yongchun Wei Xiaogang Liu Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software Molecules fluorescent probe pH responsiveness molecular dynamics simulation quantum chemical calculation |
| title | Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software |
| title_full | Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software |
| title_fullStr | Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software |
| title_full_unstemmed | Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software |
| title_short | Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software |
| title_sort | computational chemistry study of ph responsive fluorescent probes and development of supporting software |
| topic | fluorescent probe pH responsiveness molecular dynamics simulation quantum chemical calculation |
| url | https://www.mdpi.com/1420-3049/30/2/273 |
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