Local electronic structure of dicarba-closo-dodecarboranes C 2B10H12

Timothy T. Fister, Fernando D. Vila, Gerald T. Seidler, Lukas Svec, John C. Linehan, Julie O. Cross

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)


We report nonresonant inelastic X-ray scattering (NRIXS) measurement of core-shell excitations from both B 1s and C 1s initial states in all three isomers of the dicarba-closo-dodecarboranes C2B10H 12. First, these data yield an experimental determination of the angular-momentum-projected final local density of states (I-DOS). We find low-energy resonances with distinctive local s- or p-type character, providing a more complete experimental characterization of bond hybridization than is available from dipole-transition limited techniques, such as X-ray absorption spectroscopies. This analysis is supported by independent density functional theory and real-space full multiple scattering calculation of the I-DOS which yield a clear distinction between tangential and radial contributions. Second, we investigate the isomer sensitivity of the NRIXS signal and compare and contrast these results with prior electron energy loss spectroscopy measurements. This work establishes NRIXS as a valuable tool for borane chemistry, not only for the unique spectroscopic capabilities of the technique but also through its compatibility with future studies in solution or in high-pressure environments. In addition, this work also establishes the real-space full multiple scattering approach as a useful alternative to traditional approaches for excited states calculations of aromatic polyhedral boranes and related systems.

Original languageEnglish
Pages (from-to)925-932
Number of pages8
JournalJournal of the American Chemical Society
Issue number3
Publication statusPublished - Jan 23 2008

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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