Figure 3 . Spin density plots of 1,2-diBeX and 1,2-diZnX radical
anions. Bond stretch isomers of 1,2-diBeX radical anions are shown in
the middle column. Contour value used in 0.03.
We then turned our attention to investigate the electronic structure of
the studied systems. For this, we performed quantum theory of atoms in
molecules (QTAIM),18 electron localization function
(ELF)19 and natural bonding orbital (NBO)
analyses.15 Table 1 contains the numerical values.
Table 1 . Electron density at the Be-Be and Zn-Zn bond critical
points (ρ ), laplacian of electron density
(∇2ρ ), local electronic energy density, ELF
population of the Be-Be and Zn-Zn bonds V(M,M), NBO populations of Be-Be
and Zn-Zn bonds and hybridization of the Be-Be and Zn-Zn bond. All
values are in a.u.