DFT Study and Antiparasitic Activity of Some Azo Dyes Containing Uracil

Table 3

¹H isotropic chemical shifts of dyes I and II: experimental in DMSO-d₆ and for imine-diketo-hydrazone forms (T-V) calculated in DMSO by DFT/B3LYP/6-311++G(d,p) method (all values in ppm).

Atom	Experimental		Calculated
	Dye I	Dye II	Dye I	Dye II
N15–H	14.03	14.02	13.76	13.65
N21–H	11.06	10.96	8.88	8.60
N17–H	10.80	10.53	7.22	7.16
N18–H	10.89	10.71	7.14	7.03
H11	7.96–7.82	7.60–7.57	8.26	8.16
H12	8.32–8.29	7.62–7.60	8.66	7.75
H13	8.32–8.29	7.62–7.60	8.68	7.70
H14	7.96–7.82	7.60–7.57	7.32	7.29