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 5

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

	M^2+-O2				M^2+-O3
	6A	7A	8A	9A	6A	7A	8A	9A
	0.162	0.158	0.138	0.132	0.131	0.139	0.125	0.120
	1.019	1.004	0.759	0.634	0.865	0.935	0.679	0.552
	−0.035	−0.036	−0.045	−0.058	−0.015	−0.024	−0.039	−0.052
	0.290	0.287	0.235	0.216	0.232	0.258	0.210	0.190
	−0.325	−0.322	−0.281	−0.274	−0.247	−0.282	−0.248	−0.242
	0.893	0.889	0.838	0.790	0.937	0.914	0.842	0.784
	6B	7B	8B	9B	6B	7B	8B	9B
	0.162	0.158	0.138	0.132	0.133	0.140	0.126	0.121
	1.017	1.003	0.762	0.633	0.869	0.932	0.684	0.556
	−0.035	−0.036	−0.046	−0.058	−0.016	−0.025	−0.040	−0.053
	0.289	0.286	0.236	0.216	0.234	0.258	0.211	0.191
	−0.324	−0.322	−0.282	−0.274	−0.250	−0.283	−0.251	−0.244
	0.892	0.889	0.838	0.789	0.934	0.911	0.841	0.784
	6C	7C	8C	9C	6C	7C	8C	9C
	0.162	0.158	0.138	0.132	0.133	0.141	0.126	0.121
	1.017	1.005	0.758	0.634	0.870	0.933	0682	0.554
	−0.035	−0.036	−0.046	−0.058	−0.017	−0.025	−0.040	−0.053
	0.289	0.287	0.235	0.216	0.234	0.259	0.210	0.191
	−0.324	−0.323	−0.281	−0.274	−0.251	−0.284	−0.250	−0.244
	0.892	0.889	0.837	0.789	0.933	0.911	0.840	0.784