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 2

Experimental and calculated proton-proton coupling constant of Rubescin E in gas phase and in chloroform solution.

PARAMETERS	RHF				B3LYP				B3PW91				EXP [1]
	Gaz		CDCl3		Gaz		CDCl3		Gaz		CDCl3
	Angles(°)	(Hz)	Angles(°)	(Hz)	Angles(°)	(Hz)	Angles(°)	(Hz)	Angles(°)	(Hz)	Angles(°)	(Hz)
H10-C9-C12-H13	45.5506	6.20	43.8143	6.49	48.1393	5.79	45.9537	6.14	48.3285	5.76	46.1662	6.10	4.0
H10-C9-C20-H21	169.5395	12.65	169.8194	12.67	168.824	12.61	168.658	12.59	168.5	12.58	168.2201	12.56	12.0
H27-C26-C40-H41	-11.0718	10.65	-12.0311	10.59	-10.1794	10.70	-10.89	10.66	-10.4324	10.69	-11.298	10.64	6.5
H28-C26-C40-H41	105.3029	2.96	103.995	2.83	106.3433	3.07	105.3319	2.96	106.1668	3.05	104.964	2.92	1.3
H33-C32-C34-H35	-0.2873	11	-0.123	11	-0.5893	11	-0.366	11	-0.566	11	-0.3331	11	10.0
H47-C46-C48-H49	-61.3614	3.82	-61.1286	3.85	-61.9356	3.74	-61.8438	3.75	-61.5482	3.79	-61.4875	3.80	4.2
H47-C46-C48-H50	58.7437	4.17	58.7503	4.17	58.0428	4.27	57.8579	4.30	58.534	4.20	58.3044	4.24	4.2
H49-C48-C51-H52	-42.5704	6.69	-42.1786	6.75	-43.9616	6.46	-43.3642	6.56	-44.5718	6.36	-43.9227	6.47	4.2
H50-C48-C51-H52	-164.093	12.21	-163.817	12.18	-165.22	12.32	-164.673	12.27	-165.874	12.37	-165.259	12.32	11
H54-C53-C55-H56	-0.3838	11	-0.2856	11	-0.3275	11	-0.2429	11	-0.3921	11	-0.3074	11
H66-C64-C67-H68	-177.906	12.99	-177.979	12.99	178.4674	12.99	178.7874	13	178.4147	12.99	178.548	12.99
H66-C64-C67-H69	-56.9125	4.43	-56.9428	4.43	-60.3746	3.95	-59.9903	4	-60.4007	3.95	-60.1923	3.97	7.0
H66-C64-C67-H70	60.6324	3.91	60.4696	3.94	56.6811	4.47	56.9449	4.42	56.6504	4.47	56.7234	4.46	7.0