Density Functional Theory Studies on Structure and Spectra of Salidroside Molecule

Yu-yu XIE; Xue-ling HOU; Zhi-hui CHEN; Haji Akber AISA

doi:10.3964/j.issn.1000-0593(2022)06-1786-06

Journals >Spectroscopy and Spectral Analysis >Volume 42 >Issue 6 >Page 1786 > Article

Spectroscopy and Spectral Analysis
Vol. 42, Issue 6, 1786 (2022)

Density Functional Theory Studies on Structure and Spectra of Salidroside Molecule

Yu-yu XIE^1、*, Xue-ling HOU^1、1;, Zhi-hui CHEN^2、2;, and Haji Akber AISA^{1、1; 3; *;}

Author Affiliations

¹1. The Key Laboratory of Plant Resources and Chemistry of Arid Zone, Xinjiang Institute of Physical and Chemical Technology, Chinese Academy of Sciences, Urumqi 830011, China

²2. Analysis Center of Xinjiang Institute of Physical and Chemical Technology, Chinese Academy of Sciences, Urumqi 830011, China

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DOI: 10.3964/j.issn.1000-0593(2022)06-1786-06 Cite this Article

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 Copy Citation Text

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Fig. 1. Planar structure (a) and spatial configuration after optimization (b) of Salidroside molecule

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Fig. 2. HOMO orbital (a) and LUMO orbital (b) of Salidroside molecule

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Fig. 3. ESP (a) and Density difference between first excited state and ground state (b) of Salidroside molecule

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Fig. 4. IR spectrogram of Salidroside molecule after optimization

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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 1. Bond lengths of Salidroside after optimization

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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 2. Bond angles of Salidroside after optimization

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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 3. Dihedral angles Salidroside after optimization

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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 4. Partial infrared vibration frequency of Salidroside molecule after optimization

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编号	¹³C化学位移 (计算值) /ppm	¹H化学位移 (计算值) /ppm	化学位移 (文献值) /ppm
1	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

Table 5. Comparison of calculated and experimental data of NMR of Salidroside molecule

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

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