Journal of Chemistry

Research Article

DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Table 2

Experimental and calculated frequencies (cm⁻¹) using B3LYP/6-311++G(d, p) along with the vibrational assignments based on the percentage of the total energy distribution (TED).


No.	Experimental		Calculated		IR^int	Assignments (% TED)^d
No.	υ_exp^a	υ_exp^b	υ_harmonic	υ_scaled^c	IR^int	Assignments (% TED)^d

1	3377	3379	3688	3533	105.74	νNH (99)
2	3305		3577	3427	175.24	νNH (99)
—	3285		—	—	—	—
—	3254	3259	—	—	—	—
—	3219		—	—	—	—
—	3180	3178	—	—	—	—
3	3093		3213	3078	7.1	νCH (86)
4			3206	3072	4.75	νCH (88)
5	3063		3196	3062	10.45	νCH (88)
6			3191	3057	23.67	νCH (95)
7			3184	3050	2.47	νCH (86)
8	3042		3180	3047	47.3	νCH (99)
9			3173	3039	9.97	νCH (96)
10	3030		3164	3031	3.71	νCH (98)
11	3019		3161	3028	7.33	νCH (97)
—	3001	—	—	—	—	—
—	2889	—	—	—	—	—
12	2851	2878	3047	2919	14.06	νCH (100)
13	2199	2199	2276	2180	342.09	νNC (94)
14	1715	1695	1733	1660	998.02	νOC (82)
15	1678		1685	1656	1462.28	νCC (64)
16	1637		1648	1620	42.41	νCC (43) βHNH (25)
17	1605	1603	1642	1614	237.72	νCC (65) βHCC (12)
18			1636	1608	3.88	νCC (58) βHCC (22)
19	1587	1587	1621	1594	0.56	νCC (66)
20	1578		1612	1585	177.78	νCC (19) βHNH (56)
21			1601	1573	42.88	νCC (56)
22	1491	1479	1522	1496	13.41	βHCC (63) νCC (12)
23			1517	1491	41.7	βHCC (44)
24	1452		1482	1457	16.89	νCC (27) βHCC (62)
25	1408		1481	1456	40.65	βHCC (44)
26	1383	1389	1420	1396	38.81	νNC (34)
27			1391	1367	515.9	νCC (16) τHCCC (29)
28			1373	1350	74.44	βHCC (78)
29	1336		1360	1336	45.6	νCC (82)
30	1329		1345	1322	7.88	νCC (54) βHCC (29)
31	1308		1319	1297	138.06	νCC (16) βHCC (29)
32	1274		1289	1267	169.56	νCC (12) βHCC (12) βHCC (10) τHCCC (15)
33	1258		1276	1255	29.73	νCC (22) βHCC (44)
34			1270	1248	94.62	νOC (37) τHCCC (12)
35	1211		1220	1200	60.38	νCH (28) βHNC (19)
36			1215	1194	127.13	νCC (23) νCC (29)
37			1201	1180	1.11	νCC (17) βHCC (73)
38	1173	1173	1195	1174	8.66	νCC (56)
39			1187	1166	57.88	νCC (18) βHCC (15)
40			1181	1161	67.71	νCC (11) νOC (32 βHCC (19
41			1177	1157	0.43	νCC (12) βHCC (78)
42			1170	1150	4.98	βHCC (55)
43	1113		1129	1109	106.54	νOC (10) βHCC (32) βCCC (25)
44	1076		1103	1085	27.76	νCC (57) βHCC (29)
45	1058	1051	1054	1036	19.48	νCC (43) βHCC (15)
46			1051	1033	250.8	νOC (57)
47			1044	1026	108.84	νCC (32) βHCC (12) βCCC (24)
48	1000		1020	1002	9.28	νOC (42) βHNC (16)
49			1015	998	5.57	νCC (23) βCCC (59)
50			1009	992	0.2	τHCCH (90)
51			1006	989	0.05	τHCCH (96)
52			990	973	0.11	τHCCC (93)
53	954		975	959	2.83	τHCCC (95)
54			963	946	87.65	νOC (45)
55	916	924	936	920	6.94	τHCCC (72)
56	899		911	896	33.7	νCC (10) βCCC (37)
57	859		879	864	1.55	τHCCC(84)
58			855	840	0.02	τHCCC (98)
59	831	837	843	828	22.38	βCCC (25) νCC (35)
60	804		813	800	3.79	βCCC (13) τHCCC (10)
61			791	777	2.77	τHCCC (11) γOCCC (26)
62	756		771	758	116.29	τHCCC (69)
63			755	742	31.51	τCCCC (11) (16) γOCCC (17)
64	739	732	748	735	35.64	τCCCC (11) τOCOC (13)
65			732	719	4.77	τOCOC (40)
66	705		715	702	67.54	βCCC (23) τHCCC (24)
67			709	697	40.64	τHCCC (53) τCCCC (26)
68	674		691	679	5.41	βCCO (34)
69			681	670	18.9	βCCC (26)
70	647		661	650	1.01	γOCCC (13) γCCCC (32)
71	630		634	623	10.07	βOCO (69)
72			628	617	3.89	βCCC (61)
73	607	617	622	611	13.24	βCCC (55)
74	578		588	578	12.01	βCCC (55)
75	559		572	562	18.07	τNCCC (19) τNCCC (14)
76	535		547	538	9.44	τNCCC (16)
77	520		535	526	6.72	τNCCC (10) τCCCC (52)
78	504		521	512	4.16	βCCN (18) τCCCC (18)
79	480		483	474	2.92	νCC (11) βCCC (16)
80	451		458	450	6.98	βCCC (16)
81	433		445	438	3.07	τCCCC (40) τCCCC (19)
82	416		421	414	167.42	τHNCC (89)
83			412	405	0.34	τCCCC (92)
84			386	380	49.63	βCCC (32) τHNCC (15)
85			363	357	223.41	τHNCC (62)
86			353	347	6.7	βCCC (32)
87			343	337	39.01	βCCC (14) βCCC (11) τHNCC (10)
88			300	295	24.04	νCC (10) τCCCC (19)
89			286	281	4.64	βCCC (22) τCCCC (19) s97 (11)
90			277	273	1.43	βCCC (22) τCCCC (25
91			248	244	0.04	βCCC (53)
92			211	207	3.43	τCCCC (11) γCCCC (39)
93			196	193	6.83	τCCOC (22) τCCCC (10)
94			178	175	7.22	βCCO (29) γCCCC (11)
95			130	127	4.63	βCCC (10) τCOCC (43)
96			112	110	7.73	βCCN (51)
97			99	97	1.56	τCOCC (66)
98			84	83	3.44	τCCCC (63)
99			59	58	0.88	βCCN (10) γCCCC (52)
100			38	38	0.62	τCOCC (59)
101			32	31	1.65	τCCCC (10) τCCCC (68)
102			26	26	6.55	τCCCC (58)

IR^int: infrared intensity (in km/mol); ν: stretching; β: in-plane bending; γ: out-of-plane bending; τ: torsion; TED: total energy distribution. ^aThis work. ^bValues taken from [16]. ^cThe harmonic frequencies are scaled by 0.958 in the range of wavenumbers above 1700 cm⁻¹ and 0.983 below 1700 cm⁻¹. ^dTED more than 10%.