Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Table 7

Experimental and calculated ¹H NMR chemical shifts (ppm) of Rubescin E at the RHF, B3LYP, and B3PW91 levels in chloroform solution using the 6-311++G(d,p) basis set.

Nuclei	Calculated (ppm)			Experimental (ppm) [1]	Nuclei	Calculated (ppm)			Experimental (ppm) [1]
	RHF	B3LYP	B3PW91			RHF	B3LYP	B3PW91
H10	3,6354	4,4787	4,5162	4,44	H41	3,2764	3,8070	3,7375	3,97
H13	3,7599	4,5046	4,4656	5,5	H43	0,0206	0,1390	0,1217	-
H17	1,1735	1,3264	1,2850	-	H44	0,5304	0,6752	0,6653	0,65
H18	1,4006	1,4842	1,5205	1,34	H45	1,1410	1,2581	1,2916	-
H19	0,8843	0,9632	0,9055	-	H47	2,9441	3,4299	3,3665	3,45
H21	2,2212	3,1228	3,2220	2,9	H49	1,8799	2,0794	2,0578	2,11
H23	0,7480	0,8702	0,8499	-	H50	1,6401	2,0098	2,0019	1,51
H24	0,9682	1,2471	1,2747	1,43	H52	2,1382	2,6231	2,6453	2,52
H25	1,6905	1,7201	1,7225	-	H54	6,4241	6,4756	6,5064	6,23
H27	1,7833	2,0352	1,9975	1,9	H56	7,6008	7,6737	7,6347	7,34
H28	1,7575	2,1239	2,1319	1,9	H58	7,2432	7,2352	7,1892	7,24
H30	3,1956	3,7283	3,7158	3,77	H66	6,5053	6,5963	6,7294	6,73
H31	3,3513	3,5791	3,5410	3,55	H68	1,9939	2,0486	2,0556	-
H33	7,4298	7,4428	7,5055	7,07	H69	1,6905	1,8891	1,9108	1,82
H35	5,9894	6,1274	6,1740	5,95	H70	1,7037	1,8508	1,8560	-
H37	0,3741	0,4953	0,4827	-	H72	1,3371	1,5726	1,5006	-
H38	1,4776	1,8588	1,8632	1,22	H73	1,7489	1,8289	1,8340	1,87
H39	0,7281	1,2414	1,3276	-	H74	2,1737	2,2617	2,2408	-