Bioinorganic Chemistry and Applications / 2018 / Article / Tab 5

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 5

Global reactivity descriptors (GRD) of the complexes investigated in eV and eV−1 for global softness, calculated at M06/ma-def2-TZVP level of theory for the metal ions and M06/ma-def2-SVP level of theory for every other element, in the gas phase.


ω−3.31 × 10−51.73 × 10−39.42 × 10−41.41 × 10−3

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