Table 3.

Comparision between experimental and calculated chemical shifts (ppm) of 2b.

Nuclei	Experimental	B3LYP/6-311G	Diff
C-1	150,30	160,94	−10,64
C-2	153,80	158,17	−4,37
C-3	165,10	177,91	−12,81
C-4	136,85	144,87	−8,02
C-5	129,64	138,00	−8,36
C-6	124,15	130,47	−6,32
C-7	149,60	159,36	−9,76
C-8	124,15	130,34	−6,19
C-9	129,64	133,11	−3,47
C-10	18,22	24,45	−6,23
C-11	10,07	9,68	0,39