Electron interactions in the closo-carboranes 1,2-and 1,7-C2B10H12

Ultra-soft X-ray fluorescence spectra of ortho- and meta-carborane C2B10H12 were obtained. Ab initio self-consistent field (SCF) quantum-chemical calc ulations of these molecules were performed to interpret BK alpha and CK alp ha spectra. Distinctions between electronic structure of closo-carboranes 1 ,2- and 1,7-C2B10H12 are caused by different efficiency in the interaction of carbon and boron atoms. Location of boron atom between carbon atoms lead s to stronger delocalization of electron density in meta-carborane molecule . The correlation between molecular orbitals (MOs) of the anion B12H122- an d the closo-carboranes was carried out. (C) 2000 Elsevier Science B.V. All rights reserved.