Collect. Czech. Chem. Commun. 2007, 72, 1659-1675

Electronic Nature of B-H-B Bridges and Their Manifestation in Vibrational Spectra of 11-Vertex nido-Carbaboranes

Larissa A. Leites*, Elena G. Kononova and Sergey S. Bukalov

A. N. Nesmeyanov Institute of Organoelement Compounds, Scientific and Technical Center on Raman Spectroscopy, Russian Academy of Sciences, 28 Vavilova Str., Moscow 119 991, Russia


AIM analysis of electron density function based on the results of DFT B3LYP calculations was carried out for six 11-vertex nido-carbaboranes containing B-H-B bridges. The vibrational modes of B-H-B bridges were investigated experimentally and theoretically. The results obtained allowed some conclusions about the electronic structure of the species studied and the role of B-H-B bridges in the cage bonding pattern.

Keywords: 11-Vertex nido-carbaboranes; B-H-B bridge; Electronic structure; Raman and IR spectroscopy; Density functional calculations; Molecular graph.

References: 71 live references.