Spectroscopy and Spectral Analysis, Volume. 42, Issue 6, 1786(2022)
Density Functional Theory Studies on Structure and Spectra of Salidroside Molecule
Figures & Tables(9)
Fig. 1. Planar structure (a) and spatial configuration after optimization (b) of Salidroside molecule
Fig. 2. HOMO orbital (a) and LUMO orbital (b) of Salidroside molecule
Fig. 3. ESP (a) and Density difference between first excited state and ground state (b) of Salidroside molecule
Table 1. Bond lengths of Salidroside after optimization
View tableView in ArticleTable 1. Bond lengths of Salidroside after optimization
键长 值/Å 键长 值/Å 键长 值/Å 键长 值/Å 键长 值/Å R(1, 2) 1.397 9 R(5, 6) 1.391 8 R(9, 10) 1.529 1 R(11, 38) 1.423 R(14, 40) 1.432 7 R(1, 6) 1.398 5 R(5, 17) 1.088 1 R(9, 23) 1.105 R(12, 13) 1.540 3 R(30, 35) 0.969 7 R(1, 35) 1.369 2 R(6, 18) 1.085 6 R(9, 36) 1.382 2 R(12, 26) 1.103 3 R(31, 37) 0.972 2 R(2, 3) 1.395 R(7, 8) 1.536 7 R(9, 41) 1.435 3 R(12, 39) 1.420 7 R(32, 38) 0.971 8 R(2, 15) 1.089 R(7, 19) 1.096 R(10, 11) 1.525 8 R(13, 14) 1.527 R(33, 39) 0.975 2 R(3, 4) 1.4 R(7, 20) 1.097 R(10, 24) 1.100 9 R(13, 27) 1.103 3 R(34, 40) 0.968 5 R(3, 16) 1.087 9 R(8, 21) 1.094 7 R(10, 37) 1.416 9 R(13, 41) 1.423 6 R(14, 40) 1.432 7 R(4, 5) 1.403 1 R(8, 22) 1.097 1 R(11, 12) 1.523 1 R(14, 28) 1.099 2 R(4, 7) 1.513 R(8, 36) 1.431 R(11, 25) 1.103 3 R(14, 29) 1.098 3
Table 2. Bond angles of Salidroside after optimization
View tableView in ArticleTable 2. Bond angles of Salidroside after optimization
键角 值/(°) 键角 值/(°) 键角 值/(°) 键角 值/(°) 键角 值/(°) A(2, 1, 6) 119.669 A(1, 6, 5) 119.663 A(10, 9, 23) 109.561 A(12, 11, 25) 107.502 A(13, 14, 28) 108.548 A(2, 1, 35) 122.814 A(1, 6, 18) 118.976 A(10, 9, 36) 109.133 A(12, 11, 38) 112.043 A(13, 14, 29) 109.428 A(6, 1, 35) 117.517 A(5, 6, 18) 121.36 A(10, 9, 41) 110.041 A(25, 11, 38) 109.774 A(13, 14, 40) 108.128 A(1, 2, 3) 119.855 A(4, 7, 8) 112.039 A(23, 9, 36) 111.726 A(11, 12, 13) 108.957 A(28, 14, 29) 108.27 A(1, 2, 15) 120.045 A(4, 7, 19) 110.819 A(23, 9, 41) 108.767 A(11, 12, 26) 108.852 A(28, 14, 40) 111.273 A(3, 2, 15) 120.098 A(4, 7, 20) 110.327 A(36, 9, 41) 107.586 A(11, 12, 39) 106.354 A(29, 14, 40) 111.149 A(2, 3, 4) 121.464 A(8, 7, 19) 107.913 A(9, 10, 11) 109.231 A(13, 12, 26) 108.402 A(1, 35, 30) 108.845 A(2, 3, 16) 119.025 A(8, 7, 20) 108.999 A(9, 10, 24) 107.593 A(13, 12, 39) 113.106 A(8, 36, 9) 115.328 A(4, 3, 16) 119.51 A(19, 7, 20) 106.556 A(9, 10, 37) 108.803 A(26, 12, 39) 111.072 A(10, 37, 31) 105.453 A(3, 4, 5) 117.632 A(7, 8, 21) 110.12 A(11, 10, 24) 109.45 A(12, 13, 14) 113.074 A(11, 38, 32) 106.061 A(3, 4, 7) 121.109 A(7, 8, 22) 111.231 A(11, 10, 37) 110.422 A(12, 13, 27) 108.365 A(12, 39, 33) 106.447 A(5, 4, 7) 121.227 A(7, 8, 36) 111.308 A(24, 10, 37) 111.276 A(12, 13, 41) 109.997 A(14, 40, 34) 108.43 A(4, 5, 6) 121.717 A(21, 8, 22) 107.459 A(10, 11, 12) 112.077 A(14, 13, 27) 109.283 A(9, 41, 13) 114.713 A(4, 5, 17) 119.316 A(21, 8, 36) 106.117 A(10, 11, 25) 108.058 A(14, 13, 41) 105.07 A(6, 5, 17) 118.965 A(22, 8, 36) 110.409 A(10, 11, 38) 107.316 A(27, 13, 41) 111.056
Table 3. Dihedral angles Salidroside after optimization
View tableView in ArticleTable 3. Dihedral angles Salidroside after optimization
服面角 值/(°) 服面角 值/(°) 服面角 值/(°) 服面角 值/(°) 服面角 值/(°) D(6, 1, 2, 3) -0.062 7 D(3, 4, 7, 8) 88.157 D(23, 9, 10, 11) -64.796 D(37, 10, 11, 12) -173.58 D(26, 12, 13, 41) 63.220 9 D(6, 1, 2, 15) 179.582 D(3, 4, 7, 19) -32.436 D(23, 9, 10, 24) 176.481 D(37, 10, 11, 25) -55.315 D(39, 12, 13, 14) 69.7415 D(35, 1, 2, 3) -179.82 D(3, 4, 7, 20) -150.21 D(23, 9, 10, 37) 55.812 3 D(37, 10, 11, 38) 63.004 3 D(39, 12, 13, 27) -51.566 D(35, 1, 2, 15) -0.171 8 D(5, 4, 7, 8) -89.705 D(36, 9, 10, 11) 172.584 D(9, 10, 37, 31) -166.92 D(39, 12, 13, 41) -173.14 D(2, 1, 6, 5) 0.081 8 D(5, 4, 7, 19) 149.703 D(36, 9, 10, 24) 53.860 7 D(11, 10, 37, 31) -47.047 D(11, 12, 39, 33) -168.34 D(2, 1, 6, 18) -179.56 D(5, 4, 7, 20) 31.930 6 D(36, 9, 10, 37) -66.808 D(24, 10, 37, 31) 74.707 7 D(13, 12, 39, 33) -48.783 D(35, 1, 6, 5) 179.849 D(4, 5, 6, 1) -0.091 8 D(41, 9, 10, 11) 54.745 7 D(10, 11, 12, 13) 53.878 6 D(26, 12, 39, 33) 73.370 5 D(35, 1, 6, 18) 0.204 1 D(4, 5, 6, 18) 179.544 D(41, 9, 10, 24) -63.977 D(10, 11, 12, 26) -64.154 D(12, 13, 14, 28) 62.960 3 D(2, 1, 35, 30) 0.142 7 D(17, 5, 6, 1) -179.61 D(41, 9, 10, 37) 175.354 D(10, 11, 12, 39) 176.102 D(12, 13, 14, 29) -179.07 D(6, 1, 35, 30) -179.62 D(17, 5, 6, 18) 0.027 7 D(10, 9, 36, 8) 159.946 D(25, 11, 12, 13) -64.718 D(12, 13, 14, 40) -57.871 D(1, 2, 3, 4) 0.052 6 D(4, 7, 8, 21) -60.128 D(23, 9, 36, 8) 38.632 1 D(25, 11, 12, 26) 177.249 D(27, 13, 14, 28) -176.25 D(1, 2, 3, 16) 179.588 D(4, 7, 8, 22) 58.892 1 D(41, 9, 36, 8) -80.683 D(25, 11, 12, 39) 57.504 6 D(27, 13, 14, 29) -58.283 D(15, 2, 3, 4) -179.59 D(4, 7, 8, 36) -177.53 D(10, 9, 41, 13) -60.586 D(38, 11, 12, 13) 174.592 D(27, 13, 14, 40) 62.917 D(15, 2, 3, 16) -0.056 4 D(19, 7, 8, 21) 62.136 8 D(23, 9, 41, 13) 59.438 2 D(38,11, 12, 26) 56.559 1 D(41, 13, 14, 28) -57.017 D(2, 3, 4, 5) -0.059 3 D(19, 7, 8, 22) -178.84 D(36, 9, 41, 13) -179.38 D(38, 11, 12, 39) -63.185 D(41, 13, 14, 29) 60.951 7 D(2, 3, 4, 7) -178 D(19, 7, 8, 36) -55.264 D(9, 10, 11, 12) -53.969 D(10, 11, 38, 32) 176.878 D(41, 13, 14, 40) -177.85 D(16, 3, 4, 5) -179.59 D(20, 7, 8, 21) 177.478 D(9, 10, 11, 25) 64.298 4 D(12, 11, 38, 32) 53.444 2 D(12, 13, 41, 9) 60.635 2 D(16, 3, 4, 7) 2.471 1 D(20, 7, 8, 22) -63.502 D(9, 10, 11, 38) -177.38 D(25, 11, 38, 32) -65.92 D(14, 13, 41, 9) -177.37 D(3, 4, 5, 6) 0.079 3 D(20, 7, 8, 36) 60.077 3 D(24, 10, 11, 12) 63.590 4 D(11, 12, 13, 14) -172.21 D(27, 13, 41, 9) -59.324 D(3, 4, 5, 17) 179.594 D(7, 8, 36, 9) -93.326 D(24, 10, 11, 25) -178.14 D(11, 12, 13, 27) 66.482 2 D(13, 14, 40, 34) 172.881 D(7, 4, 5, 6) 178.013 D(21, 8, 36, 9) 146.87 D(24, 10, 11, 38) -59.823 D(11, 12, 13, 41) -55.095 D(28, 14, 40, 34) 53.760 2 D(7, 4, 5, 17) -2.472 6 D(22, 8, 36, 9) 30.719 9 D(37, 10, 11, 12) -173.58 D(26, 12, 13, 14) -53.894 D(29, 14, 40, 34) -66.992
Table 4. Partial infrared vibration frequency of Salidroside molecule after optimization
View tableView in ArticleTable 4. Partial infrared vibration frequency of Salidroside molecule after optimization
计算频率/cm-1 修正后频率/cm-1 文献报道值/cm-1 3 730.80 3 586.42 3 600~3 500 3 663.00 3 521.24 3 600~3 500 3 071.04 2 952.19 2 953 3 027.20 2 910.05 2 910~2 880 1 677.74 1 612.81 1 615~1 610 1 566.40 1 505.78 1 517~1 513 1 383.63 1 330.06 1 330~1 308 1 209.90 1 163.07 1 163 1 183.37 1 137.57 1 130 1 097.84 1 055.35 1 075~1 050 1 078.86 1 037.11 1 025 844.11 811.44 823~820 637.44 612.77 632 558.52 536.91 538
Table 5. Comparison of calculated and experimental data of NMR of Salidroside molecule
View tableView in ArticleTable 5. Comparison of calculated and experimental data of NMR of Salidroside molecule
编号 13C化学位移
(计算值)
/ppm1H化学位移
(计算值)
/ppm化学位移
(文献值)
/ppm1 152.79 - 157.45~155.3 2(6) 111.07, 114.47 6.48, 7.10 116.45~114.8/7.09~6.68 3(5) 131.93, 132.76 7.46, 7.47 130.9~129.5/7.25~6.97 4 126.14 - 130.96~129.4 7 32.32 2.82, 2.74 36.52~35.0/2.92~2.85 8 64.40 3.56, 3.40 71.76~70.7/3.73 9 91.14 4.21 104.83~100.36/4.86~4.15 10 65.79 3.32 75.33~73.7/3.5~3.2 11 70.00 3.34 78.53~76.6/3.5~3.2 12 67.72 3.21 72.0~70.1/3.5~3.2 13 63.05 3.22 78.68~76.4/3.5~3.2 14 62.24 3.56, 3.97 63.03~61.4/3.90~3.64
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Yu-yu XIE, Xue-ling HOU, Zhi-hui CHEN, Haji Akber AISA. Density Functional Theory Studies on Structure and Spectra of Salidroside Molecule[J]. Spectroscopy and Spectral Analysis, 2022, 42(6): 1786
Paper Information
Category: Research Articles
Received: May. 10, 2021
Accepted: --
Published Online: Nov. 14, 2022
The Author Email: XIE Yu-yu (xieyy@ms.xjb.ac.cn)
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