Fig. 5: Quantum chemical topology of 1-NMe2 and 2-NMe2.
From: From 18- to 20-electron ferrocene derivatives via ligand coordination
Superpositions of the zero-flux surfaces determined in \({{{\bf{F}}}}_{{{\rm{es}}}}({{\bf{r}}})\) (\(U\), blue), \({{{\bf{F}}}}_{k}({{\bf{r}}})\) (\(P\), orange), and \(\nabla \rho ({{\bf{r}}})\) (\(S\), black) for a 1-NMe2 and b 2-NMe2, based on theoretical data. Green dots represent hydrogen atoms. Contour maps of \({\nabla }^{2}\rho ({{\bf{r}}})\) for c 1-NMe2 and d 2-NMe2 are depicted using a logarithmic scale of ±1 × 10n, ±2 × 10n, ±4 × 10n, and ±8 × 10n a.u. (–2 ≤ n ≤ 3). Blue and red colors correspond to positive and negative function values, respectively. The map planes intersect the Fe1, N1, and C21 nuclei. The distance between adjacent axis tick marks is 1 Å.
