The electronic structure of nido-B10H14 and [6-Ph-nido-6-CB9H11]− in terms of Bader’s theory (AIM)

The topology of electron density distribution for two representatives of 10-vertex nido-borane clusters nido-B10H14 and [6-Ph-nido-6-CB9H11]− were computed. It was found that in terms of Bader’s theory “Atoms in Molecules” both 10-vertex polyhedra should be considered as conjucto-species with one edge in common. The calculated frameworks are supported by the data of vibrational spectroscopy in far-IR region where the bands corresponding to large-amplitude displacement of open face atoms were found. The reactivity of 10-vertex nido-borane and nido-monocarborane clusters based on the calculations is discussed.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Electronic structures of 10-vertex nido-borane and -carborane clusters were computed. ► Based on AIM theory these clusters are conjoint species with one edge in common. ► The calculated frameworks were supported by the data of vibrational spectroscopy. ► The reactivity of 10-vertex nido-clusters based on the calculations was discussed. ► The locations of sites prone to electrophilic attack were predicted.