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. 2023 May 31;62(23):8846–8862. doi: 10.1021/acs.inorgchem.3c00311

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 cistrans-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
a

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.