Table 5. Electron Densities (ρbcp), Laplacians of the Electron Density (∇2ρbcp), Total Electron Densities (H), Ratios of Potential and Kinetic Energy Density (|V|/G), and Ratios of Kinetic (G/ρbcp) and Total Energy Density (H/ρbcp) to Electron Density at the Bond Critical Point (bcp) Located between the Antimony Atom and a Donor Atom and the Experimental and Calculated Bond Distances.
| bond length
(Å) |
|||||||||
|---|---|---|---|---|---|---|---|---|---|
| compd | bond | exp | calca | ρbcp (e Å–3) | ∇2ρ(r) (e Å–5) | H (au) | |V|/G (au) | G/ρbcp (au) | H/ρbcp (au) |
| 6 | P···Sb | 3.0987(6) | 2.975 | 0.037 | 0.028 | –0.75 × 10–2 | 1.77 | 0.26 | –0.20 |
| 6O | O···Sb | 2.256(1) | 2.293 | 0.055 | 0.173 | –1.22 × 10–2 | 1.44 | 0.51 | –0.22 |
| 6S | S···Sb | nab | 2.915 | 0.034 | 0.044 | –0.56 × 10–2 | 1.48 | 0.35 | –0.17 |
| 6Se | Se···Sb | nab | 2.996 | 0.034 | 0.034 | –0.62 × 10–2 | 1.60 | 0.30 | –0.18 |
a
Calculated at the PBE0(d3)/def2-TZVP:sdd(Sb,Fe) level of theory.
b
Not available.