Spectroscopy and Spectral Analysis, Volume. 42, Issue 1, 304(2022)
Ultraviolet Spectrum and Excitation Properties Calculations of Vitamin C Based on Density Functional Theory
Figures & Tables(7)
Fig. 1. Geometries of Vitamin C
(a): Ascorbic acid (AA); (b): Dehydroascorbic acid (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
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
Table 1. Main bond distances and dihedral angles of Vitamin C
View tableView in ArticleTable 1. Main bond distances and dihedral angles of Vitamin C
Ascorbic acid Calculated value Dehydroascorbic acid Calculated value Bond distances/Å Bond distances/Å C1—C2 1.505 038 4 C1—C2 1.519 383 7 C2＝C3 1.353 442 8 C2—C3 1.535 651 2 C3—C4 1.452 115 5 C3—C4 1.533 890 7 C3—O5 1.358 055 4 C3＝O5 1.195 070 6 C2—O6 1.346 495 4 C2＝O6 1.198 299 1 C4—O7 1.382 030 9 C4—O7 1.345 285 0 C4＝O8 1.222 717 7 C4＝O8 1.197 030 5 Dihedral angles/(°) Dihedral angles/(°) C1—C2＝C3—C4 -0.641 605 3 C1—C2—C3—C4 -5.075 871 6 C1—C2＝C3—O5 179.908 349 9 C1—C2—C3＝O5 175.125 753 6 C4—C1—C2—O6 -179.952 551 4 C4—C1—C2＝O6 -177.028 595 0 C2＝C3—C4—O7 0.149 072 9 C2—C3—C4—O7 -0.741 296 4 C2＝C3—C4—O8 -179.377 339 9 C2—C3—C4＝O8 -178.374 471 6
Table 2. Excited states index of Vitamin C
View tableView in ArticleTable 2. Excited states index of Vitamin C
Excited state D/Å Sr H/Å T/Å AA S0→S1 2.009 0.556 04 2.713 -0.084 S0→S2 1.798 0.578 16 2.758 -0.318 S0→S3 0.51 0.552 16 2.658 -1.183 S0→S4 2.489 0.377 81 1.993 1.323 S0→S13 2.379 0.457 04 2.437 0.790 S0→S14 2.612 0.380 08 2.897 0.957 S0→S18 0.689 0.563 29 2.720 -0.782 DHA S0→S6 2.222 0.383 37 2.023 0.943 S0→S9 3.07 0.275 91 1.811 1.868 S0→S12 0.582 0.661 1 2.913 -1.403 S0→S13 0.827 0.630 49 2.989 -1.258 S0→S15 1.203 0.487 48 3.045 -1.161 S0→S16 1.357 0.503 54 3.015 -0.952 S0→S17 2.848 0.476 73 2.239 1.257 S0→S19 1.409 0.429 55 3.169 -0.469 S0→S20 2.249 0.299 82 3.124 0.370
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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
Paper Information
Category: Research Articles
Received: Dec. 27, 2020
Accepted: --
Published Online: Mar. 31, 2022
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