Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Table 5

Theoretical and experimental ¹³C and ¹H isotropic chemical shift (with respect to TMS, all values in ppm) for two lower-energy conformers of BzChCl.

Atom	Experimental (ppm) (in DMSO-d6) [20]	Calculated B3LYP/6-31++G(d) GIAO
		Conformer I	Conformer II	Average
C1	58.680	60.411	58.651	59.531
C4	63.810	64.922	59.722	62.322
C7	52.810	47.663	52.414	50.039
C11	52.810	54.922	48.123	51.523
C15	52.810	51.758	53.989	52.874
C21	165.100	163.479	163.453	163.466
C23		126.700	123.718	125.209
C24	129.270	127.056	126.633	126.845
C28	129.270	124.849	126.745	125.797
C25	128.750	125.041	122.853	123.947
C27	128.750	124.475	123.381	123.928
C26	133.540	127.651	128.555	128.103
	𝑅^2	0.9967	0.9973	0.9985
	RMSE	3.4388	3.6272	3.1446
	MAE	3.0257	3.0399	2.6414
H2		4.013	4.612	4.313
H3		5.452	4.477	4.965
H(O–CH2)	4.752	4.733	4.545	4.639
H5		2.491	2.123	2.307
H6		7.794	7.291	7.543
H(N–CH2)	3.973	5.142	4.707	4.925
H8		2.011	2.328	2.170
H9		6.254	3.733	4.994
H10		3.113	2.535	2.824
H(N–CH3)	3.309	3.793	2.865	3.329
H12		1.930	1.820	1.875
H13		2.071	6.906	4.489
H14		6.429	1.981	4.205
H(N–CH3)	3.309	3.477	3.569	3.523
H16		2.140	1.991	2.066
H17		2.887	2.100	2.494
H18		2.152	6.384	4.268
H(N–CH3)	3.309	2.393	3.492	2.943
H29		8.373	8.257	8.315
H33		8.140	8.230	8.185
H(Benzene)	8.037	8.257	8.244	8.251
H30		7.458	7.468	7.463
H32		7.435	7.482	7.459
H(Benzene)	7.578	7.447	7.475	7.461
H31		7.761	7.554	7.658
H(Benzene)	7.711	7.761	7.554	7.658
	𝑅^2	0.9290	0.9713	0.9665
	RMSE	0.5631	0.3460	0.3810
	MAE	0.3946	0.2869	0.2561