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 4

NPA charges on the ligand donor atoms and the central metal ions in the complexes investigated, computed at BP86-D3(BJ)/def2-TZVP(-f) level of theory in gas phase.

Atom/metal ion	A	B	C	D
M20	1.2323	0.9308	0.9438	1.0003
N3	−0.4590	−0.4023	−0.3932	−0.3837
N37	−0.4502	−0.3540	−0.3452	−0.3457
O19	−0.7521	−0.7049	−0.6761	−0.7007
O21	−0.7058	−0.6312	−0.6514	−0.6663
O55	−0.9494	−0.9434	−0.8375	−0.9144
O58	−0.9840	−0.9715	−0.8639	−0.9531

M = Cu(II), Ni(II), Mn(II), and Co(II).