Synthesis, Characterization, PXRD Studies, Theoretical Calculation, and Antitumor Potency Studies of a Novel N,O-Multidentate Chelating Ligand and Its Zr(IV), V(IV), Ru(III), and Cd(II) Complexes

Table 7

The optimized bond lengths, Å, and bond angles, degrees, for the ligand and complexes by using B3LYP/6-311G and B3LYP/LANL2DZ, respectively.

Bond length (A°)	Ligand	Zr complex	V complex	Ru complex	Cd complex
R (C3-C4)	1.52898	1.53025	1.53629	1.52582	1.52634
R (C4-O5)	1.24188	1.26253	1.27911	1.27476	1.28799
R (C4-N6)	1.38249	1.39983	1.37457	1.37074	1.34966
R (N6-N7)	1.36156	1.38935	1.37457	1.41239	1.40204
R (N7-C8)	1.29829	1.30082	1.30634	1.30675	1.36844
R (C8-C9)	1.48124	1.46948	1.46238	1.47716	1.42294
R (C9-C14)	1.47007	1.47220	1.45316	1.46690	1.46884
R (C14-O16)	1.26148	1.27806	1.30469	1.26956	1.28209
R (H30-N6)	1.03165	1.02382	1.01981	1.01621	1.02071
R (O16-M)	---	2.30401	1.97868	---	2.22725
R (N7-M)	---	2.45138	2.04808	2.04956	2.27958
R (O5-M)	---	2.46681	2.05132	2.12299	2.29550
R (O24-M)	---	---	---	---	2.30836
R (Cl-M)	---	2.50060	---	2.47839	---
R (O38-M32)	---	1.81411	1.61500	---	---
R (O49-M32)	---	---	1.61500	---	---
R (O49-V42)	---	---	2.24487	---	---
R (O23-Zr32)	---	2.09705	---	---	---
R (O24-Zr32)	---	2.10093	---	---	---
R (O23-Zr25)	---	2.25072	---	---	---
R (O24-Zr25)	---	2.28531	---	---	---
Bond angles, degrees
A (O16-C14-C9)	124.823	123.549	123.571	125.425	123.971
A (C14-C9-C8)	127.301	120.637	122.951	117.688	123.121
A (C9-C8-N7)	136.152	119.512	121.269	128.038	125.348
A (C8-N7-N6)	123.820	122.388	119.179	121.058	115.514
A (N7-N6-C4)	119.717	114.193	112.913	117.042	118.976
A (N6-C4-O5)	125.039	118.233	117.812	119.976	121.413
A (N6-C4-C3)	112.721	117.986	118.781	118.408	117.475
A (C4-C3-N2)	108.710	108.786	108.342	108.607	113.703
A (H30-N6-N7)	118.934	122.793	119.034	120.689	122.445
A (O16-M-N7)	---	69.500	86.972	---	77.842
A (O5-M-N7)	---	63.039	76.570	79.073	72.433
A (O5-M-O24)	---	---	---	---	102.185
A (C14-O16-M)	---	117.963	126.871	---	137.572
A (-C8-N7-M)	---	124.857	127.103	128.034	132.095
A (Cl45-M-Cl44)	---	106.169	---	96.098	---
A (Cl45-Ru-O5)	---	---	---	174.603	---
A (O16-V32-O38)	---	---	113.912	---	---
A (V32-O49-V42)	---	---	120.827	---	---
A (Zr32-O23-Zr25)	---	106.677	---	---	---