Fig. 5: Computed Zn-specific electronic structure descriptors: ηZn, χZn, ωZn, E(OMO,Zn p), and E(UMO,Zn p).

Electronic structure properties for ZnR2: a zinc-specific hardness (ηZn), b zinc-specific absolute electronegativity (χZn), c zinc-specific global electrophilicity index (ωZn), d E(OMO,Zn p), e E(UMO,Zn p). Tabulated values available in Supplementary Table 7.