Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam

Table 1

The calculated bond lengths and bond angles of ALA [using the B3LYP, B2PLYPD, PBE1PBE, wB97XD, M06-2X, and CAM-B3LYP methods with the 6-311+G (d, p) basis set] and available experimental data.

Species	B3LYP	B2PLYPD	PBE1PBE	wB97XD	M06-2X	CAM-B3LYP	Experimental
R (Å)
C1-C2	1.55	1.56	1.54	1.54	1.54	1.54	1.51
C2-C3	1.55	1.56	1.54	1.54	1.54	1.54	1.55
C3-C11	1.53	1.54	1.52	1.53	1.53	1.52	1.53
C11-C14	1.54	1.54	1.53	1.53	1.53	1.53	1.51
C14-C17	1.53	1.54	1.52	1.53	1.53	1.53	1.53
C17-C20	1.53	1.54	1.52	1.52	1.53	1.52	1.55
C20-C23	1.51	1.54	1.50	1.51	1.51	1.50	1.50
S9-C1	1.84	1.75	1.82	1.83	1.83	1.83	1.79
S10-C3	1.85	1.75	1.84	1.84	1.83	1.84	1.82
S9-S10	2.11	2.03	2.08	2.09	2.09	2.09	2.05
O24-C23	1.21	1.26	1.20	1.20	1.20	1.20	1.20
O25-C23	1.36	1.43	1.35	1.35	1.35	1.35	1.31
Φ (°)
C1-C2-C3	113.12	106.88	112.59	112.71	112.44	112.77	112.61
C2-C3-C11	114.47	111.28	114.26	113.84	113.66	114.13	112.89
C3-C11-C14	113.32	109.47	113.05	112.71	112.39	113.10	115.38
C11-C14-C17	112.48	109.47	112.43	112.32	112.10	112.40	109.28
C14-C17-C20	112.42	109.47	112.39	112.13	111.99	112.31	110.39
C17-C20-C23	113.63	109.47	113.41	113.40	112.74	113.39	112.99
C20-C23-O24	126.38	120.00	126.09	126.13	125.94	126.21	124.89
C20-C23-O25	111.30	120.00	111.48	111.53	111.60	111.59	113.39
O24-C23-O25	122.32	120.00	122.43	122.34	122.46	122.20	121.89
C2-C1-S9	110.00	107.29	109.64	109.85	109.67	109.86	112.61
C1-S9-S10	91.06	87.38	90.80	91.23	90.83	91.12	95.56
S9-S10-C3	90.71	87.46	90.60	90.71	90.46	90.81	92.84
S10-C3-C2	107.60	107.19	107.54	107.61	107.49	107.68	106.78
S10-C3-C11	110.22	115.31	110.33	110.58	110.45	110.36	111.37