Spectroscopy and Spectral Analysis, Volume. 42, Issue 1, 248(2022)
Spectral Analysis of Epinephrine Molecule Based on Density Functional Theory
Figures & Tables(6)
Fig. 3. Infrared spectra of epinephrine molecule
(a): The theory of figure; (b): The experimental figure
Fig. 4. RDG function isosurface map of dimer and trimer
(a): Dimer conformation; (b): Trimer conformation
Table 1. Properties of excited states of epinephrine molecule
View tableView in ArticleTable 1. Properties of excited states of epinephrine molecule
激发态 波长
/nm能量
/eV振子
强度轨道
跃迁贡献权重/%
(>10%)1 310.636 13 3.991 0.033 5 49→50
47→5081.10
16.632 279.193 39 4.441 0.053 0 49→51
48→5174.17
22.394 265.843 73 4.664 0.050 0 47→50
47→L51
49→5065.71
15.95
11.518 232.297 60 5.337 0.035 1 48→51
47→50
49→5144.42
24.50
11.9215 209.160 72 5.928 0.0910 46→51
47→5184.07
12.7716 204.658 56 6.058 0.158 0 47→50
48→5145.87
10.80
Table 2. Major vibration attribution corresponding to infrared peaks of epinephrine molecule
View tableView in ArticleTable 2. Major vibration attribution corresponding to infrared peaks of epinephrine molecule
序数 位置/cm-1 振动分析 摩尔吸收系数/(L·mol-1·cm-1) 1 620 N22—H17键弯曲振动 288.4 2 1 057 C12—O23键伸缩振动 342.5 3 1 140 C—N键的伸缩振动 556.9 4 1 181 所有O—H键的弯曲振动为主 326.2 5 1 245 C12—H13与C14—H16键的面内弯曲振动 297.2 6 1 279 C6—O10键伸缩振动为主 724.1 7 1 439 苯环的伸缩振动 395 8 1 516 苯环的伸缩振动 384.0 9 2 854 甲基的C18—H20键的伸缩振动 491.3 10 3 662 苯基上间位羟基O10—H25键的伸缩振动 288.3
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Li-min LU, Bin SHI, Tian-yu TANG, Xian-hao ZHAO, Xiao-nan WEI, Yan-lin TANG. Spectral Analysis of Epinephrine Molecule Based on Density Functional Theory[J]. Spectroscopy and Spectral Analysis, 2022, 42(1): 248
Paper Information
Category: Research Articles
Received: Dec. 10, 2020
Accepted: --
Published Online: Mar. 31, 2022
The Author Email: Li-min LU (2353097900@qq.com)
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