Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies

Table 3

Bonding interactions and values of the electron density [ρ(r)] and its Laplacian [∇²ρ(r)], kinetic energy density [G(r)], potential energy density [V(r)], and interatomic interaction energy (E_int) for the noncovalent and covalent bonding interactions in the complexes studied.

Complex	Bonding interaction						Eint (kcal/mol)
A	H54⋯C26	0.011	0.036	0.008	−0.006	1.239	−1.883
	H64⋯C36	0.012	0.043	0.009	−0.008	1.213	−2.510
	H63⋯O58	0.018	0.061	0.013	−0.011	1.19	−3.451
	H56⋯O19	0.030	0.102	0.025	−0.025	1.009	−7.844
	H59⋯O18	0.028	0.087	0.021	−0.021	1.022	−6.589
	O21⋯H60	0.017	0.071	0.015	−0.012	1.23	−3.765
	Cu20⋯O55	0.030	0.119	0.030	−0.031	0.983	−9.726
	Cu20⋯O58	0.015	0.044	0.011	−0.011	0.997	−3.451
	Cu20⋯N3	0.072	0.267	0.084	−0.101	0.831	−31.689
	Cu20⋯N37	0.094	0.346	0.116	−0.144	0.8	−45.181
	Cu20⋯O19	0.074	0.324	0.098	−0.116	0.849	−36.395
	Cu20⋯O21	0.086	0.364	0.114	−0.136	0.834	−42.671
B	H54⋯C26	0.011	0.036	0.008	−0.006	1.239	−1.883
	H64⋯C36	0.012	0.043	0.009	−0.008	1.213	−2.510
	H54⋯H61	0.006	0.001	0.004	−0.003	1.295	−0.941
	H64⋯C31	0.014	0.046	0.010	−0.008	1.181	−2.510
	H63⋯O58	0.013	0.042	0.009	−0.007	1.262	−2.196
	H56⋯O19	0.024	0.078	0.018	−0.016	1.092	−5.020
	H59⋯O18	0.023	0.076	0.017	−0.015	1.111	−4.706
	O21⋯H60	0.011	0.044	0.009	−0.007	1.327	−2.196
	C24⋯O55	0.003	0.011	0.002	−0.001	1.611	−0.314
	Ni20⋯O58	0.015	0.043	0.011	−0.012	0.962	−3.765
	Ni20⋯N3	0.106	0.450	0.143	−0.174	0.823	−54.593
	Ni20⋯N37	0.125	0.520	0.172	−0.214	0.803	−67.143
	Ni20⋯O19	0.097	0.494	0.147	−0.171	0.862	−53.652
C	Ni20⋯O21	0.111	0.519	0.160	−0.190	0.842	−59.613
	H54⋯C26	0.013	0.041	0.009	−0.007	1.200	−2.196
	H64⋯C36	0.246	−0.584	0.056	−0.258	0.217	−80.949
	H63⋯O58	0.012	0.050	0.010	−0.008	1.253	−2.510
	H56⋯O19	0.027	0.108	0.025	−0.023	1.084	−7.216
	H59⋯O18	0.051	0.113	0.039	−0.050	0.779	−15.688
	O21⋯O58	0.026	0.121	0.027	−0.024	1.129	−7.530
	Mn20⋯O55	0.048	0.216	0.059	−0.064	0.921	−20.080
	Mn20⋯O58	0.056	0.276	0.075	−0.081	0.929	−25.414
	Mn20⋯N3	0.091	0.391	0.115	−0.132	0.871	−41.416
	Mn20⋯N37	0.115	0.465	0.144	−0.172	0.838	−53.966
	Mn20⋯O19	0.073	0.379	0.104	−0.112	0.922	−35.140
	Mn20⋯O21	0.092	0.468	0.130	−0.144	0.907	−45.181
D	H54⋯H41	0.012	0.040	0.009	−0.007	1.225	−2.196
	H57⋯C11	0.006	0.020	0.004	−0.003	1.336	−0.914
	H63⋯O58	0.016	0.059	0.013	−0.010	1.22	−3.138
	H56⋯O19	0.033	0.114	0.029	−0.029	0.985	−9.099
	H59⋯O18	0.034	0.100	0.027	−0.029	0.927	−9.099
	O21⋯H60	0.024	0.102	0.023	−0.020	1.141	−6.275
	C24⋯O55	0.007	0.028	0.005	−0.004	1.386	−1.255
	Co20⋯O58	0.037	0.143	0.039	−0.043	0.916	−13.491
	Co20⋯N3	0.100	0.468	0.142	−0.166	0.852	−52.083
	Co20⋯N37	0.121	0.545	0.172	−0.207	0.829	−64.947
	Co20⋯O19	0.077	0.406	0.116	−0.130	0.889	−40.788
	Co20⋯O21	0.094	0.471	0.138	−0.158	0.872	−49.573
	Co20⋯O55	0.037	0.153	0.041	−0.045	0.93	−14.119