Journal of Spectroscopy

Research Article

Fourier Transform Infrared Spectroscopy of “Bisphenol A”

Table 1

Experimental as well as DFT absorption peaks along with PEDs.


Sr. number	Experimental FTIR (cm⁻¹)	Simulated (B3LYP) cm⁻¹	PED (%)

1	531	543	ν CCC4 (36), γ COob (12), ν CCCR2 (9), ν CCCR1 (9), γ CCob (5)
2	552	563	γ COob (28), γ CCob (15), ν CCC4 (14), γ CHob (12), τ R1t (7), τ R2t (6)
3	564	572	γ COob (34), γ CHob (15), γ CCob (13), ν CCC4 (12), τ R2t (9), τ R1t (8)
4	721	734	τ R1t (23), τ R2t (23), γ COob (20), γ CCob (19), γ CHob (7)
5	734	768	ν CC4 (26), ν CCC4 (20), ν CO (8), δ CCHb (6), ν CCHa (6), ν CCCR1 (5)
6	758	825	γ CHob (95)
7	758	826	γ CHob (95)
8	827	844	ν CO (23), ν CCR2 (14), ν CCR1 (14), ν CCCR2 (12), ν CCCR1 (12), ν CC4 (6)
9	827	851	γ CHob (43), ν CO (9), ν CCR2 (9), ν CCR1 (8), γ COob (6)
10	827	853	γ CHob (70), γ COob (11)
11	827	856	γ CHob (52), γ COob (8), ν CCR1 (5), ν CO (5), ν CCR2 (5)
12	1013	1026	ν CCHa (28), ν CCHb (28), ν CCCR1 (8), ν CCCR2 (7), ν CCR1 (7), ν CCR2 (6)
13	1013	1029	ν CCCR1 (21), ν CCCR2 (21), ν CCR1 (15), ν CCR2 (15), ν CCHR1 (12), ν CCHR2 (11)
14	1013	1033	ν CCHa (16), ν CCHb (16), ν CCCR2 (13), ν CCCR1 (11), ν CCR2 (11), ν CCR1 (9)
15	1083	1122	ν CC4 (26), ν CCR1 (12), ν CCR2 (12), ν CCHR1 (9), ν CCHR2 (9), ν CCC4 (7)
16	1102	1132	ν CCR2 (15), ν CCR1 (15), ν CCHR2 (15), ν CCHR1 (15), ν CC4 (10), ν CCHb (7)
17	1113	1139	ν CCHR2 (16), ν CCHR1 (16), ν CCR2 (14), ν CCR1 (14), ν CCHa (9), ν CCHb (9)
18	1149	1164	ν CC4 (29), ν CCC4 (17), ν CCHR2 (12), ν CCHR1 (12), ν CCR2 (7), ν CCR1 (7)
19	1177	1190	ν COH (55), ν CCR1 (12), ν CCR2 (8), ν CO (7), ν CCHR1 (7)
20	1177	1191	ν COH (56), ν CCR2 (13), ν CCR1 (10), ν CCHR2 (7), ν CO (6), ν CCHR1 (5)
21	1218	1253 (Tentative)	ν CC4 (45), ν CCC4 (13), ν CCHa (8), ν CCHb (8), ν CCR1 (6), ν CCR2 (6)
22	1218	1281.70 (Tentative)	ν CO (55), ν CCR2 (10), ν CCR1 (9), ν CCHR2 (8), ν CCHR1 (7)
23	1218	1281.91 (Tentative)	ν CO (54), ν CCR1 (9), ν CCHR1 (9), ν CCR2 (8), ν CCHR2 (8)
24	1296	1326	ν CCR1 (31), ν CCR2 (29), ν CCC4 (12), ν CCHR1 (9), ν CCHR2 (8)
25	1362	1370.15	ν CCHR2 (32), ν CCHR1 (20), ν COH (16), ν CCR2 (16), ν CCR1 (9)
26	1362	1370.41	ν CCHR1 (33), ν CCHR2 (20), ν COH (17), ν CCR1 (16), ν CCR2 (10)
27	1384	1401	δ HCHb (23), δ CCHb (23), ν HCHa (22), ν CCHa (22), ν CC4 (5)
28	1435	1461	ν CCR2 (26), ν CCHR2 (24), ν CCR1 (11), ν CCHR1 (11), ν CCC4 (10), ν COH (9)
29	1446	1462	ν CCR1 (26), ν CCHR1 (25), ν CCR2 (11), ν CCHR2 (11), ν COH (9), ν CCC4 (8)
30	1463	1510.8	ν HCHa (44), ν HCHb (44)
31	1463	1511.55	ν HCHb (46), ν HCHa (45)
32	1510	1545	ν CCHR2 (26), ν CCHR1 (24), ν CCR2 (16), ν CCR1 (14), ν CO (8)
33	1510	1548	ν CCHR1 (26), ν CCHR2 (24), ν CCR1 (16), ν CCR2 (15), ν CO (8)
34	1598	1628	ν CCR1 (33), ν CCR2 (33), ν CCHR1 (7), ν CCHR2 (7), ν COH (6)
35	1612	1653	ν CCR2 (39), ν CCR1 (22), ν CCHR2 (14), ν CCHR1 (8), ν CCCR2 (6)
36	1612	1654	ν CCR1 (39), ν CCR2 (22), ν CCHR1 (14), ν CCHR2 (8), ν CCCR1 (6)
37	2870	3029	ν CH3a (59), ν CH3b (41)
38	2870	3034	ν CH3b (59), ν CH3a (41)
39	2933	3093	ν CH3a (57), ν CH3b (42)
40	2964	3098	ν CH3b (56), ν CH3a (44)
41	2975	3104	ν CH3a (77), ν CH3b (22)
42	2975	3105	ν CH3b (79), ν CH3a (20)
43	3337	3833.87	ν OH (100)
44	3337	3834.41	ν OH (100)

Multiple assignments.
Ob: out of plane bending; t and τ: torsion. R1: Ring 1, R2: Ring 2, a: Label a, b: Label b, ν: stretching, δ: in-plane deformation, γ: out-of-plane deformation, and R: ring.
Scale factor for DFT B3LYP 6-311++G (3df, 3pd) is 0.9679.