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. (c) 2012 Elsevier B.V. All rights reserved.