Yan LIN, Jun-hong SU, Yan-lin TANG, Dan YANG. Ultraviolet Spectrum and Excitation Properties Calculations of Vitamin C Based on Density Functional Theory[J]. Spectroscopy and Spectral Analysis, 2022, 42(1): 304
- Spectroscopy and Spectral Analysis
- Vol. 42, Issue 1, 304 (2022)
Fig. 1. Geometries of Vitamin C
(a): Ascorbic acid (AA); (b): Dehydroascorbic acid (DHA)
(a): Ascorbic acid (AA); (b): Dehydroascorbic acid (DHA)
Fig. 2. Computational ultraviolet spectrum of AA
Fig. 3. Computational ultraviolet spectrum of DHA
Fig. 4. Electron-hole, Chole-Cele distributions of AA
The first and third columns: hole-electron distributions;The second and fourth columns: Chole-Cele distributions
The first and third columns: hole-electron distributions;The second and fourth columns: Chole-Cele distributions
Fig. 5. Electron-hole, Chole-Cele distributions of DHA
The first and third columns: hole-electron distributions;The second and fourth columns: Chole-Cele distributions
The first and third columns: hole-electron distributions;The second and fourth columns: Chole-Cele distributions
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Table 1. Main bond distances and dihedral angles of Vitamin C
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Table 2. Excited states index of Vitamin C
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