Table 1.
Interaction energies (ΔE, kcal mol−1), equilibrium distances (pm) between N and Om atoms, and electron charge densities (ρ r, a.u.) at the bond CPs connecting N and Om atoms for the adducts between OmO4 (Om=Fe, Ru, Os) and acetonitrile or pyridine. The stabilization energies from the second order perturbation analysis E(2) (kcal mol−1) corresponding to the LP(N) → σ*(Om‐O) orbital donor‐acceptor interactions are also indicated.
|
Complex |
ΔE |
Distance [pm] |
ρ r |
LP(N)→σ*(Om‐O) |
|---|---|---|---|---|
|
O4Fe⋅⋅⋅NCCH3 |
−2.2 |
340.7 |
0.0058 |
0.24 |
|
O4Fe⋅⋅⋅NC5H5 |
−3.7 |
327.9 |
0.0083 |
0.67 |
|
O4Ru⋅⋅⋅NCCH3 |
−3.6 |
325.1 |
0.0082 |
0.81 |
|
O4Ru⋅⋅⋅NC5H5 |
−7.6 |
270.5 |
0.0279 |
2.29 |
|
O4Os⋅⋅⋅NCCH3 |
−4.2 |
314.2 |
0.0109 |
1.89 |
|
O4Os⋅⋅⋅NC5H5 |
−11.4 |
251.3 |
0.0468 |
5.63 |