Geometry versus topology: Combined AIM, ELI-D, and ASF analysis of weak intramolecular interactions

The analysis of weak intramolecular interactions in a zincocene related compound uncovers a dependency of the Atoms In Molecules and Electron Localizability Indicator topology against the Ca–Ha⋯Hb and Ha⋯Hb–Cb angles: for sharp angles (<100°), no saddle point is generated. For medium angles (<120°), an ELI-D saddle point is formed. If one angle becomes larger than ca. 120°, an AIM bond critical point is generated. A virial path is exhibited if one angle exceeds ca. 130°. If an H atom is involved in more than one weak interaction, exceptions are found. No influence of the Ha⋯Hb distance is observed.