DFT Study and Antiparasitic Activity of Some Azo Dyes Containing Uracil

Table 2

Some vibration frequencies (cm⁻¹): experimental and calculated by DFT/B3LYP/6-311G++(d, p) for imine-diketo-hydrazone forms of dyes I and II.

Assignments^a	Experimental (cm^−1)		Calculated (cm^−1)
	Dye I	Dye II	Dye I	Dye II
ν (N17–H)	3116	3144	3452	3455
ν (N18–H)	3116	3144	3444	3448
ν (N21–H) imine	3116	3099	3369	3369
ν (N15–H) hydrazone	3116	3144	3198	3195
ν (C1=O20)	1737	1728	1730	1724
ν (C4=O19)	1634	1619	1650, 1664	1643, 1662
ν (C2=N21)	1634	1619	1650, 1664	1643, 1662
ν (C=C)	1610	1619	1611	1600
ν (C3=N16)	1552, 1502, 1458	1580, 1455	1561, 1545, 1472	1554, 1459

^aν, stretching. In the range of 3140–3092 cm⁻¹, centered at 3116 cm⁻¹; in the range of 3130–3068 cm⁻¹, centered at 3099 cm⁻¹; in the range of 3158–3130 cm⁻¹, centered at 3144 cm⁻¹.