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.

GRDABCD

IPv−0.130.290.240.28
EAv0.080.060.020.02
μ0.023−0.17−0.13−0.15
χ−0.0230.170.130.15
η−0.100.120.110.13
S−9.638.618.827.63
ω−3.31 × 10−51.73 × 10−39.42 × 10−41.41 × 10−3

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