. 2023 Sep 6;13:14680. doi: 10.1038/s41598-023-40265-8

Table 3.

Comparison of experimental and theoretical IR spectra of investigated compounds.

Comp. no	(FT–IR (cm^–1))							Intercept	Slope	R²
Comp. no	Method	νNH	H-νArom.	H-νAliph.	νP= O	C–O–vP	CH-νP	Intercept	Slope	R²
2a	Exp.	3248	3029	2925	1254	1086	761	− 58.81 ± 128.60	0.025 ± 1.11	0.99734
2a	Calc.	3572	3201	3049	1270	1049	748	− 58.81 ± 128.60	0.025 ± 1.11	0.99734
2b	Exp.	3413	3025	2917	1265	1006	700	− 22.77 ± 34.05	0.009 ± 1.06	0.99957
2b	Calc.	3593	3201	3050	1271	1051	726	− 22.77 ± 34.05	0.009 ± 1.06	0.99957
2c	Exp.	3435	3029	2982	1193	1104	758	− 50.81 ± 80.41	0.021 ± 1.06	0.99793
2c	Calc.	3545	3203	3059	1256	1041	712	− 50.81 ± 80.41	0.021 ± 1.06	0.99793
2d	Exp.	3430	3068	2853	1230	1083	764	− 42.92 ± 91.13	0.018 ± 1.08	0.99855
2d	Calc.	3578	3207	3066	1235	1040	758	− 42.92 ± 91.13	0.018 ± 1.08	0.99855
2e	Exp.	3447	3162	2922	1239	1069	765	− 33.49 ± 42.90	0.014 ± 1.04	0.99908
2e	Calc.	3565	3205	3059	1262	1066	750	− 33.49 ± 42.90	0.014 ± 1.04	0.99908
2f.	Exp.	3422	3065	2919	1267	1011	701	− 35.82 ± 6.28	0.015 ± 1.029	0.99889
2f.	Calc.	3520	3198	2997	1255	1043	773	− 35.82 ± 6.28	0.015 ± 1.029	0.99889
4a	Exp.	3432	3032	–	1234	1015	701	− 11.70 ± 26.63	0.005 ± 1.06	0.9999
4a	Calc.	3598	3205	–	1275	1052	717	− 11.70 ± 26.63	0.005 ± 1.06	0.9999
4b	Exp.	3432	3065	2925	1235	1025	765	− 22.55 ± 29.23	0.010 ± 1.04	0.99962
4b	Calc.	3543	3206	–	1238	1052	781	− 22.55 ± 29.23	0.010 ± 1.04	0.99962
4c	Exp.	3434	3063	2924	1237	1064	764	− 15.12 ± 83.96	0.006 ± 1.07	0.99984
4c	Calc.	3607	3202	–	1222	1057	755	− 15.12 ± 83.96	0.006 ± 1.07	0.99984
4d	Exp.	3464	3025	2921	1252	1080	732	− 49.80 ± 48.13	0.021 ± 1.04	0.99795
4d	Calc.	3556	3198	2987	1220	1057	773	− 49.80 ± 48.13	0.021 ± 1.04	0.99795