Table 3.
QTAIM indicators at RhI−M BCPs. All data are in atomic units. electron density, ρ b (e⋅bohr−3); total energy density Hb (hartree⋅bohr−3); Laplacian of the electron density ∇2 ρb (e⋅bohr−5); ratio between the absolute electronic potential energy and kinetic energy densities |Vb|/Gb ; delocalization index between Rh and M atoms, δ(Rh,M) [e].
|
|
|
ρ b |
Hb |
∇2 ρb |
|Vb|/Gb |
δ(Rh,M) |
|---|---|---|---|---|---|---|
|
|
Li+ |
0.024 |
−0.001 |
0.078 |
1.059 |
0.099 |
|
s |
Na+ |
0.020 |
0.000 |
0.070 |
0.981 |
0.142 |
|
|
MgBr2 [a] |
0.0316 |
−0.003 |
0.095 |
1.120 |
0.224 |
|
|
AlMe3 |
0.039 |
−0.014 |
0.026 |
1.683 |
0.260 |
|
p |
GeCl2 |
0.072 |
−0.027 |
0.022 |
1.830 |
0.851 |
|
|
SnCl2 |
0.057 |
−0.017 |
0.037 |
1.649 |
0.775 |
|
d |
ZnMe2 |
0.039 |
−0.008 |
0.073 |
1.300 |
0.370 |
|
|
Zn(C6F5)2 |
0.055 |
−0.017 |
0.069 |
1.437 |
0.545 |
|
|
CuCl |
0.071 |
−0.025 |
0.150 |
1.399 |
0.639 |
[a] Calculations at the SMD‐ωB97XD/6‐311+g(d,p)/def2‐TZVP(ECP) level (numerical values do not vary much when this level of theory was applied to other adducts).