Systematic Theoretical Study on the pH-Dependent Absorption and Fluorescence Spectra of Flavins
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Absorption and Fluorescence Spectra of Flavins in Solution
3.2. Chemical Equilibrium of Flavins in Solution
3.3. The pH-Dependent Absorption and Fluorescence Spectra of Flavins in Solution
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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TD State Order | Transition | f | ||||
---|---|---|---|---|---|---|
This paper | 1 | 427.5 | 0.22 | 445.0 | ||
Ref. [38] | 391.0 | 0.25 | ||||
Ref. [17] | 1 | 422.7 | 0.24 | |||
This paper | 2 | 358.7 | 0.31 | 370.0 | ||
Ref. [38] | 326.0 | 0.26 | ||||
Ref. [17] | 4 | 345.3 | 0.25 | |||
This paper | 1 | 568.6 | 0.11 | 571.0 | ||
Ref. [38] | 535.0 | 0.13 | ||||
Ref. [17] | 1 | 581.0 | 0.13 | |||
This paper | 2 | 460.3 | 0.06 | 485.0 | ||
Ref. [38] | 406.0 | 0.06 | ||||
Ref. [17] | 3 | 431.3 | 0.06 | |||
This paper | 6 | 340.2 | 0.08 | 340.0 | ||
Ref. [38] | 296.0 | 0.11 | ||||
Ref. [17] | 5 | 360.3 | 0.09 | |||
This paper | 2 | 450.8 | 0.04 | 480.0 | ||
Ref. [38] | 423.0 | 0.13 | ||||
Ref. [17] | 3 | 437.5 | 0.14 | |||
This paper | 7 | 363.1 | 0.37 | 370.0 | ||
Ref. [38] | 359.0 | 0.101 | ||||
Ref. [17] | 6 | 357.6 | 0.297 | |||
This paper | 1 | 392.4 | 0.06 | 395.0 | ||
Ref. [38] | 400.0 | 0.03 | ||||
Ref. [17] | 1 | 411.4 | 0.03 | |||
This paper | 2 | 330.4 | 0.08 | 342.0 | ||
Ref. [38] | 347.0 | 0.12 | ||||
Ref. [17] | 2 | 345.4 | 0.13 |
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Wang, J.; Liu, Y. Systematic Theoretical Study on the pH-Dependent Absorption and Fluorescence Spectra of Flavins. Molecules 2023, 28, 3315. https://doi.org/10.3390/molecules28083315
Wang J, Liu Y. Systematic Theoretical Study on the pH-Dependent Absorption and Fluorescence Spectra of Flavins. Molecules. 2023; 28(8):3315. https://doi.org/10.3390/molecules28083315
Chicago/Turabian StyleWang, Jinyu, and Yajun Liu. 2023. "Systematic Theoretical Study on the pH-Dependent Absorption and Fluorescence Spectra of Flavins" Molecules 28, no. 8: 3315. https://doi.org/10.3390/molecules28083315