Table 7. Results of the Theoretical Topological Analysis of the Bond Critical Points (3, −1) between M and M′ in Complexes 6MM′, 7MM′, and 8MM′ (M = Ni, Pt; M′ = Cu, Au)a.
cis-6PtCu | cis-6PtAu | trans-6PtAu | cis–trans-7NiAu | trans-7PtAu | trans-8NiCu·acetone | trans-8PtAu | |
---|---|---|---|---|---|---|---|
ρ(rb) | 0.02865 | 0.02747 | 0.03683 | 0.02971 | 0.04399 | 0.04910 | |
∇2ρ(rb) | 0.06417 | 0.06334 | 0.08831 | 0.06891 | 0.10923 | 0.11946 | |
G(rb) | 0.01908 | 0.01815 | 0.02673 | 0.02119 | 0.03430 | 0.03867 | |
V(rb) | –0.02213 | –0.02048 | –0.03143 | –0.02516 | –0.04137 | –0.04757 | |
|V(rb)|/G(rb) | 1.160 | 1.129 | 1.176 | 1.187 | 1.206 | 1.230 | |
G(rb)/ρ(rb) | 0.666 | 0.661 | 0.726 | 0.713 | 0.780 | 0.788 | |
H(rb) | –0.00305 | –0.00233 | –0.00470 | –0.00397 | –0.00707 | –0.00890 | |
sign(λ2(rb))ρ(rb) | –0.029 | –0.027 | –0.037 | –0.030 | –0.044 | –0.049 |
Electron density (ρ(rb) in au), Laplacian of electron density (∇2ρ(rb) in au), Lagrangian kinetic energy density (G(rb) in au), potential energy density (V(rb) in au), ratio |V(rb)|/G(rb), ratio G(rb)/ρ(rb) in au, electron energy density (H(rb) in au), ratio H(rb)/ρ(rb) in au, the product of sign of the second largest eigenvalue of Hessian matrix of electron density (λ2(rb)), and ρ(rb) in au.