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 8

Experimental and calculated ¹³C NMR chemical shift (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
C1	44,217875	56,667075	53,80495	47,5 s	C34	134,341675	139,383575	138,51605	131,3 d
C2	206,549275	213,070575	210,62615	200,3 s	C36	21,545175	24,454275	24,23345	22,7 q
C3	56,393275	73,459075	70,54015	64,6 s	C40	53,124275	65,723775	64,21635	60,3 d
C4	43,854075	56,324675	52,83685	44,9 s	C42	22,468475	24,495375	24,17495	21,5 q
C5	60,103575	77,293875	74,30925	68,3 d	C46	48,923175	61,540375	59,53515	55,2 d
C6	39,115675	49,868075	47,23345	41,3 s	C48	29,511075	34,706875	33,33385	31,1 t
C8	39,020275	51,568975	49,31465	41,3 s	C51	38,272375	48,003275	46,38035	38,8 d
C9	65,951775	79,364675	77,38455	71,4 d	C53	117,347375	119,574075	118,57695	110,8 d
C12	72,763675	87,369975	84,63375	74,7 d	C55	149,815075	151,680375	149,71195	142,9 d
C14	130,650675	133,767875	131,73785	123,1 s	C57	144,528075	147,708875	145,91185	139,2 d
C16	21,641175	23,522875	22,88275	21,1 q	C62	178,475775	182,888075	180,33025	167,4 s
C20	44,504575	54,261975	53,16905	50,6 d	C63	132,986175	138,281375	136,47755	128,8 s
C22	16,680575	18,585575	18,72435	17,5 q	C64	148,221575	150,697975	151,11665	138,3 d
C26	34,988975	41,161875	39,99065	35,4 t	C67	15,275775	17,096475	17,51975	14,6 q
C29	71,816475	83,425975	81,35795	79,5 t	C71	13,518375	15,400475	15,47155	12,6 q
C32	164,415875	166,172275	165,17515	151,6 d