Table 3.

Theoretical chemical shifts δ of ¹³C and ¹H for monomer structure obtained in DMSO solvent.

Atoms	δ theoretical (ppm)
	Monomer		Dimer
	Gas phase	DMSO	Gas phase	DMSO
	TMS B3LYP/6-311+G (2d,p) GIAO	TMS B3LYP/6-311+G (2d,p) GIAO	TMS B3LYP/6-311+G (2d,p) GIAO	TMS B3LYP/6-311+G (2d,p) GIAO
C15	184.91	187.75	171.74	173.39
C4	165.74	165.11	161.53	155.53
C5	164.60	164.59	148.08	159.36
C14	152.12	151.62	158.72	148.94
C10	151.48	152.70	145.28	121.24
C17	149.96	152.33	150.51	150.32
C8	148.24	149.36	139.33	138.99
C6	139.93	140.78	142.57	124.54
C12	133.88	134.85	139.40	148.94
H3	9.72	10.76	13.41	6.98
H18	8.95	9.21	7.89	7.42
H11	8.22	8.46	7.34	6.70
H9	8.10	8.31	7.19	6.05
H13	8.06	8.31	7.40	6.70
H7	7.91	8.14	7.55	6.05