Bioinorganic Chemistry and Applications / 2018 / Article / Tab 4

Research Article

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 ionABCD

M201.23230.93080.94381.0003
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).

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