A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives

Table 4

Topological parameters of the metal-ligand for optimized structures at B3LYP/Mixed II level for neutral ADPHT-M²⁺-complexes.

	M^2+-O2					M^2+-O3
	1a	2a	3a	4a	5a	1a	2a	3a	4a	5a
	0.121	0.133	0.108	0.107	0.112	0.134	0.133	0.113	0.106	0.113
	0.852	0.902	0.564	0.550	0.510	0.852	0.878	0.589	0.526	0.510
	−0.009	−0.022	−0.036	−0.038	−0.047	−0.018	−0.022	−0.037	−0.039	−0.048
	0.222	0.247	0.176	0.175	0.175	0.230	0.247	0.176	0.170	0.176
	−0.231	−0.269	−0.212	−0.213	−0.222	−0.248	−0.269	−0.212	−0.209	−0.224
	0.962	0.920	0.833	0.823	0.787	0.929	0.920	0.833	0.815	0.785
	1b	2b	3b	4b	5b	1b	2b	3b	4b	5b
	0.124	0.133	0.109	0.108	0.113	0.133	0.135	0.115	0.106	0.115
	0.846	0.908	0.572	0.552	0.516	0.856	0.888	0.600	0.527	0.521
	−0.011	−0.022	−0.036	−0.038	−0.048	−0.017	−0.023	−0.037	−0.039	−0.049
	0.223	0.249	0.179	0.176	0.177	0.231	0.245	0.187	0.170	0.229
	−0.234	−0.270	−0.214	−0.213	−0.225	−0.248	−0.269	−0.225	−0.209	−0.229
	0.953	0.920	0.834	0.823	0.787	0.931	0.913	0.834	0.815	0.785
	1c	2c	3c	4c	5c	1c	2c	3c	4c	5c
	0.122	1.34	0.110	0.108	0.113	0.137	0.136	0.116	0.107	0.115
	0.856	0.911	0.576	0.552	0.517	0.877	0.890	0.602	0.528	0.522
	−0.009	−0.022	−0.036	−0.038	−0.048	−0.019	−0.024	−0.038	−0.039	−0.049
	0.223	0.250	0.180	0.176	0.177	0.238	0.246	0.188	0.171	0.180
	−0.233	−0.271	−0.215	−0.213	−0.225	−0.257	−0.270	−0.226	−0.209	−0.230
	0.959	0.920	0.834	0.823	0.787	0.926	0.912	0.834	0.815	0.785