Spectroscopy and Spectral Analysis, Volume. 41, Issue 9, 2859(2021)
Spectroscopic and Structure Study of Plant Hormone Abscisic Acid: Theory and Experiments
Figures & Tables(10)
Fig. 4. The comparison of DFT calculation, Raman and SERS experiment of ABA
Fig. 5. Infrared absorption spectra of ABA(IR)
(a): Experiment-IR spectrum; (b): DFT-IR spectrum
Table 1. DFT, Raman and SERS characteristic peaks of ABA and their attribution
View tableView in ArticleTable 1. DFT, Raman and SERS characteristic peaks of ABA and their attribution
Number DFT
/cm-1Raman
/cm-1SERS
/cm-1Assignments 1 392 401 398 τ(O7-H33), ω(C9-H26); ω(C19-H37-H381-H39) 2 552 558 ρ(C24-H25), τ(C2-C4) 3 616 612 598 ω(C3-H23); ρ(C5-H24-H25) 4 865 846 τ(C9-C10) 5 928 ω(C12-H28), ω(C3-H23) 6 1 056 1 048 1 032 ω(C16-H30-H31-H32), ω(C1-H20-H21-H22), ω(C19-H37-H381-H39),
ω(C18-H35-H36-H34), ω(C10-H27)7 1 184 1 188 1 174 νs(C12-C13), νas(C13-O15), ρ(O15-H29), ρ(O17-H33) 8 1 272 1 271 1 268 νs(C3-C4), νas(C7-C8), τ(C6-H24-H25) 9 1 304 1 321 1 310 νas(C3-C4), τ(C6-H24-H25), ρ(C10-H27), ρ(C9-H26), ρ(O17-H33), ρ(C3-H23) 10 1 352 1 375 1 372 νas(C8-C2), ρ(C3-H23), ρ(C9-H26), ρ(C10-H27) 11 1 408 νas(C16-C11), ρ(C10-H27), ρ(C12-H28), ω(C16-H30-H31-H32) 12 1 443 1 437 νas(C16-C11), ρ(C10-H27), ρ(C12-H28), ω(C16-H30-H31-H32) 13 1 544 τ(C18-H34-H35-H36), τ(C19-H37-H38-H39), ω(C6-24H), ω(C6-25H) 14 1 656 νs(C11-C12), νas(C12-C13), νas(C9-C10) 15 1 688 1 635 1 625 νs(C9-C10), νas(C11-C12) 16 1 654 1 639 νs(C11-C12), νas(C12-C13), νas(C9-C10) 17 1 744 νs(C4-O5) 18 1 768 νs(C13-O14), νas(C12-C13), νs(C9-C10) 19 2 905 2 898 νas(C18-H34-H35-H36) 20 2 935 2 921 νas(C5-H25), νas(C5-H24) 21 3 048 3 039 νas(C1-H20-H21-H22) 22 3 088 νas(C16-H30-H31-H32) 23 3 184 νas(C3-H23) 24 3 200 τ(C9-H26), τ(C10-H27), τ(C12-H28) 25 3 688 νas(O15-H29) 26 3 760 νas(O17-H33)
Table 2. 1H-NMR relative displacement of ABA
View tableView in ArticleTable 2. 1H-NMR relative displacement of ABA
1H 1 3 4 5 6 7 8 9 10 Experiment/ppm 2.513 0.922 0.958 2.499 2.504 2.508 6.212 5.199 5.672 DFT/ppm 2.467 1.011 1.023 2.478 3.556 2.562 6.023 5.043 5.564 Δλ 0.046 -0.089 -0.065 0.022 -1.052 -0.054 0.189 0.156 0.108 1H 11 13 14 15 16 17 18 19 20 Experiment/ppm 5.811 1.824 1.975 6.253 12.060 1.978 2.087 2.130 7.747 DFT/ppm 5.889 1.768 1.789 6.453 11.976 1.676 2.042 2.047 7.987 Δλ -0.078 0.056 0.186 -0.2 0.084 0.302 0.045 0.083 -0.24
Table 3. 13C-NMR relative displacement of ABA
View tableView in ArticleTable 3. 13C-NMR relative displacement of ABA
13C a b c d e f g h Experiment/ppm 197.199 39.705 127.225 78.350 137.402 125.897 149.242 163.138 DFT/ppm 194.992 41.107 126.322 84.836 131.231 132.605 155.148 176.923 Δλ 2.207 -1.402 0.903 -6.486 6.171 -6.708 -5.906 -13.785 13C i j k l m n o Experiment/ppm 40.122 137.402 166.864 18.811 20.838 23.183 24.154 DFT/ppm 34.013 134.423 177.589 17.564 21.001 22.386 23.436 Δλ 6.109 2.979 -10.725 1.247 -0.163 0.797 0.718
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. Spectroscopic and Structure Study of Plant Hormone Abscisic Acid: Theory and Experiments[J]. Spectroscopy and Spectral Analysis, 2021, 41(9): 2859
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Category: Research Articles
Received: Sep. 7, 2020
Accepted: --
Published Online: Oct. 29, 2021
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