 | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
journal menu
![[Figure 7]](xc5007fig7mag.jpg)
|
|
Figure 7
Evolution of topological indices (in atomic units) as a function of K—O distance (in Å), which changes with the temperature. Circles and squares are the ρ(r) and ∇2ρ(r) at critical points, derived from experimental models from 28 to 295 K (160 and 295 K are refined with fixed coefficients from the 28 K model). Solid lines represent theoretical predictions (B3LYP/a.e.) on a prototype K[CrH(CO)5] complex, with [CrH(CO)5]− approaching in an end-on mode the K+ (in isolation, the minimum distance is attained at 2.45 Å). |
![[Figure 7]](xc5007fig7.jpg)
| FOUNDATIONS ADVANCES |
ISSN: 2053-2733
