 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
journal menu
![[Figure 1]](bm5081fig1mag.jpg)
|
|
Figure 1
Source Function analysis of conventional and less conventional bonding interactions in vacuo and in the solid state. The reported numbers in the figure refer to atomic or group Source Function percentage values, SF%, relative to a given reference point, rp (denoted by a black dot in the various SF% panels of the figure). SF% values are also displayed as spheres whose volume is proportional to the values themselves. First row: (a) ethane, (b) ethene and (c) ethyne. The reference point, rp is the CC b.c.p. (modified from Gatti & Lasi, 2007  , with permission). Second row: (a) graphical representation of the M2 (formamidinate)4 isostructural binuclear metal complexes. SF% values (rp = M—M b.c.p.) for (b) M = Mo and (c) M = Pd complexes (adapted from Gatti & Lasi, 2007, with permission). Third row: Trimethylenemethane (TMM) complex (Fe(η4-C{CH2}3)–(CO)3): (a) ORTEP diagram; (b) molecular graph, bond paths and b.c.p.s (red dots) at an equilibrium distance; (c)–(e) SF% values for rps placed at (c) the Fe—Cα b.c.p., (d) the Fe—Cβ mid-point (mp) and (e) the Fe—Cβ b.c.p. for a slightly deformed geometry of the complex, where three bond paths linking the iron nucleus to the Cβ C atom nuclei also occur (adapted from Farrugia et al., 2006 with permission from American Chemical Society; Copyright 2006). Fourth row: Nature of bonding in the metal-silane σ-complex [Cp′Mn(CO)2(η2-HSiFPh2)] (Cp′ = η5-C5H4Me): (a) molecular structure; (b)–(d) SF% values for rps placed at (b) the Mn—H b.c.p., (c) the Mn—Si b.c.p. and (d) the Si—H b.c.p. The reported values are derived from the experimental and ab initio (in parenthesis) electron density distributions (adapted from McGrady et al., 2009, with permission from American Chemical Society; Copyright 2009). |
![[Figure 1]](bm5081fig1.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
