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

Abstract

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.