Study of Synthesis, Characterization, DFT, and In Vitro Biological Activity of Cu(II), Co(II), and Fe(II) Metal Complexes Based on Heterocyclic Azo Pyrazole Dye Ligand

Table 4

Structural parameters calculated for azo ligand and its metal complexes.

Bond angles (°)	HL	Selected bond	Cu(II)L	Co(II)L	Fe(II)L
C9-C7-N28	123.62	C9-C7-N29	120.75	120.92	120.05
C7-N28-N27	132.34	C7-N29-N28	114.75	115.04	117.85
C17-N27-N28	131.13	C18-N28-N29	123.56	122.89	122.35
N19-H34-H35	118.14	N20-H35-H51	107.54	106.38	109.47
C36-O37-H45	109.47	C39-O40-H50	114.24	113.71	110.46
O37-C36-O38	109.80	O41-C39-O40	113.19	111.11	118.04
C17-C16-N19	123.39	C17-C18-N20	126.88	125.37	126.95
C14-C16-N19	129.88	C15-C17-N20	127.06	127.36	125.18
C13-C9-C36	116.37	N20-M-Cl43	82.62	80.37	78.36
		C39-O40-M	117.94	116.28	111.39
		O40-M-N20	163.72	164.02	158.63
		N29-M-N20	99.53	96.79	99.53
		Cl-M-N29	176.39	175.64	174.39
Bond lengths (Å)
C6-C7	1.46	C6-C7	1.43	1.45	1.42
C17-N27	1.40	C18-N28	1.39	1.35	1.36
C7-N28	1.40	C7-N29	1.46	1.43	1.41
N19-H34	1.01	N20-H35	1.00	1.01	1.01
N19-H35	1.01	N20-H39	1.00	1.01	1.01
N27-N28	1.25	N28-N29	1.33	1.35	1.48
C16-N19	1.23	C17-N20	1.46	1.45	1.44
C16-N19	1.32	C17-N20	1.46	1.45	1.44
C9-C36	1.46	C9-N40	1.47	1.48	1.48
C36-O37	1.36	C36-O41	1.39	1.42	1.37
C16-C17	1.34	C17C18	1.42	1.43	1.41
O38-C36	1.22	N20-M	1.92	1.91	1.90
O37-H45	0.96	O40-M	1.96	1.97	2.08
		N29-M	1.90	1.92	1.83