Raman, IR and DFT Studies of Moxifloxacin

Di XU; Min-si XIN; Chun-yu LIU; Hong-xing CAI; Ya FAN

doi:10.3964/j.issn.1000-0593(2021)01-0039-06

Journals >Spectroscopy and Spectral Analysis >Volume 41 >Issue 1 >Page 39 > Article

Spectroscopy and Spectral Analysis
Vol. 41, Issue 1, 39 (2021)

Raman, IR and DFT Studies of Moxifloxacin

Di XU, Min-si XIN, Chun-yu LIU, Hong-xing CAI, and Ya FAN

Author Affiliations

School of Science, Changchun University of Science and Technology, Changchun 130022, China

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DOI: 10.3964/j.issn.1000-0593(2021)01-0039-06 Cite this Article

Di XU, Min-si XIN, Chun-yu LIU, Hong-xing CAI, Ya FAN. Raman, IR and DFT Studies of Moxifloxacin[J]. Spectroscopy and Spectral Analysis, 2021, 41(1): 39 Copy Citation Text

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Fig. 1. Optimized Structure of Moxifloxacin at B3LYP/6-311+G(d) levels

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Fig. 2. DFT-RS and DFT-IR of Moxifloxacin in the 4 000~400 cm^-1 range

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Fig. 3. Comparison of MXF DFT-RS and NRS

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Fig. 4. Comparison of MXF DFT-IR and IR

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Tag	Symbol	Bond length/Å	Bond angle/(°)	Dihedral angle/(°)
1	C
2	C	1.363 348 5
3	C	1.397 456 1	121.117 124 8
4	C	1.424 261 1	120.175 693	3.561 904 7
5	C	1.429 116 1	117.300 870 4	0.444 953
6	C	1.395 649 5	121.749 871 8	-2.128 309 6
7	H	1.083 468 7	120.606 205 6	-178.273 988 9
8	C	1.475 157 2	115.617 138 2	-175.278 677
9	C	2.396 082 9	86.898 638 5	-174.847 579
10	C	1.366 832 3	95.833 240 3	0.899 200 9
11	H	1.076 571 9	144.412 430 5	174.849 592 1
12	O	1.384 279	122.685 362 1	174.761 578 8
13	N	1.362 362 4	31.164 323 9	-172.877 090 6
14	C	1.455 933 7	114.661 970 1	-175.923 598 2
15	C	1.504 996 4	120.545 671 4	-99.799 523 4
16	C	1.503 639 2	60.197 172 9	108.079 76
17	H	1.081 437 1	113.631 414 9	114.646 533 9
18	H	1.083 948 6	116.964 667	2.759 705 9
19	H	1.082 265	118.223 056 5	-140.990 475 1
20	H	1.083 447 8	118.913 609 7	105.691 8
21	H	1.081 850 9	116.913 728 1	-110.602 632 7
22	O	1.229 980 8	121.196 519 2	-7.718 777 3
23	C	1.468 251 6	118.246 945 8	175.047 929 8
24	O	1.372 716	112.426 369 8	6.670 186 7
25	H	0.966 945 3	105.995 734 4	-177.422 909 1
26	O	1.212 559	127.254 345	-170.807 307 3
27	C	2.509 367 3	136.027 376 1	146.004 279 1
28	C	2.364 151 8	61.543 632 2	64.370 489 4
29	C	1.543 994	126.750 486 1	26.380 404 5
30	H	1.089 912 2	86.887 915 7	-90.328 073 2
31	C	1.533 161 6	75.312 527	-145.300 127 4
32	H	1.083 106 3	143.200 114 6	-37.001 821 1
33	C	1.529 971	113.995 302 2	152.737 967 8
34	C	1.540 164 5	111.646 085 5	-172.630 927 3
35	H	1.092 382 8	109.016 948 6	-51.862 391 3
36	C	1.553 551	111.360 424 4	43.990 998
37	H	2.042 838 7	137.172 359 8	19.952 337 1
38	H	1.095 070 2	110.109 987 1	-77.875 553 6
39	H	1.101 437 9	109.486 061 8	-108.982 425 1
40	N	1.361 843 4	119.113 399 4	174.426 011 9
41	N	1.459 268 8	113.272 715	-124.249 465 8
42	H	1.097 201 1	108.821 087 3	-86.071 099 1
43	H	1.105 682 7	108.127 377 6	111.704 826 6
44	C	1.438 875	112.763 085 3	-110.415 885
45	H	1.089 516 4	111.302 322 6	-59.921 908 9
46	H	1.089 729 5	110.385 255 4	61.936 344 3
47	H	1.088 122 7	106.113 954 6	-179.195 296 5
48	F	1.350 197 9	119.460 781	174.014 776 9
49	H	1.095 035 1	109.981 005	64.706 036 7
50	H	1.092 135 9	109.518 040 9	165.547 163 1
51	H	1.092 927 3	110.608 001 9	133.698 344
52	H	1.101 288 6	110.436 563 2	162.896 988 2
53	H	1.101 697 8	101.824 102 6	107.543 456 1

Table 1. Optimized geometrical parameters of Moxifloxacin

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NRS	DFT-RS		IR	DFT-IR		Assignments
	3 666		3 528	3 666		ν(24O—H)
	3 425		3 470			ν(41N—H)
3 213	3 191					ν(9C—H)
	3 144			3 144		ν_as(C—H)C₃H₅
	3 121			3 121		ν(2C—H)
3 091	3 098			3 098		ν(28C—H)
3 069	3 059			3 051		ν_s(C—H) C₃H₅ν_as(44C—H)
	2 996			3 004		ν_as(33C—H 34C—H 36C—H)
	2 973			2 973		ν_as(44C—H)
2 958	2 958		2 952	2 957		ν_s(33C—H 34C—H)
2 921	2 934			2 934		ν(27C—H 28C—H)
2 888	2 880			2 880		ν_s(36C—H)
	2 833			2 833		ν(31C—H)
1 711	1 728		1 709	1 728		ν(23C=26O 8C=22O)ρ(24O—H)
1 618	1 611		1 624	1 611		ν(C=C)Ni ρ(9C—H 2C—H)
1 552	1 564			1 564		ν(C—C) Niρ(2C—H)
1 498	1 487		1 517	1 494		σ(28C—H)
				1 477		ω(44C—H)ν(C—C)Ni
1 433	1 432			1 432		ω(44C—H)σ(C—H)C₃H₅
1 378	1 369		1 375	1 369		ω(C—H)Ni
1 351	1 347		1 352	1 347		ω(C—H)Niρ(24O—H 14C—H)
1 303	1 299			1 299		τ(28C—H)ω(29C—H 31C—H)
	1 268			1 276		σ(C—C)Niν(12O—C)ρ(24O—H)
	1 261			1 261		ω(36C—H)
1 208	1 214			1 214		τ(C—H)Niρ(24O—H)
1 189			1 183	1 190		ω(C—H)Niρ(2C—H 9C—H)
	1 175			1 175		τ(C—H)C₃H₅ω(44C—H)
	1 136			1 136		τ(44C—H)
	1 120		1 106	1 120		ν_s(41N—C)
			1 082	1 081		σ(2C—H 24O—H)ν(24O—C)
1 064		1 066			ω(15C—H)ν(48F—C)
1 045	1 035		1 041	1 035		ω(15C—H)ν(C—C)Ni
	996		995	996		τ(C—H)Niν(24O—23C)
961	941		957	926		ν_s(12O—4C)
888	887		889			σ(C—C)C₃H₅
	864		875	864		ω(41N—H)
832	817			825		τ(C—H N—H)Ni
			803	801		ω(10C—8C)
	747			747		τ(33C—H 41N—H)
722	723		721	700		ω(24O—H)
			652	622		τ(C—H)Ni
			591	591		τ(33C—H 41N—H)
541	544		545	544		σ(24O—H)
495			494	521		ω(13C—14C)
474			475	474		ω(C—C)C₃H₅
432			422			σ(10C—23C)

Table 2. Theoretical and experimental vibrational Frequencies (cm^-1) and Assignments of Moxifloxacin

Di XU, Min-si XIN, Chun-yu LIU, Hong-xing CAI, Ya FAN. Raman, IR and DFT Studies of Moxifloxacin[J]. Spectroscopy and Spectral Analysis, 2021, 41(1): 39

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