Electron interactions in the closo-carboranes 1,2- and 1,7-C2B10H12 |
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Authors: | A. V. Okotrub L. G. Bulusheva V. V. Volkov |
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Affiliation: | Institute of Inorganic Chemistry SB RAS, pr.Ak.Lavrentieva, 3, 630090 Novosibirsk, Russian Federation |
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Abstract: | Ultra-soft X-ray fluorescence spectra of ortho- and meta-carborane C2B10H12 were obtained. Ab initio self-consistent field (SCF) quantum-chemical calculations of these molecules were performed to interpret BK and CK 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 leads to stronger delocalization of electron density in meta-carborane molecule. The correlation between molecular orbitals (MOs) of the anion B12H122− and the closo-carboranes was carried out. |
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Keywords: | Closo-carboranes X-ray fluorescence spectra Ab initio method |
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