Structures of, and Related Consequences of Deprotonation on, Two Cs - Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR

Derek A. Wann, Paul D. Lane, Heather E. Robertson, Josef Holub, Drahomir Hnyk

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Gas-phase structure determinations have been performed for arachno-4,6-(CH2)(2)B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental B-11 NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental delta(B-11) NMR was found to be consistently good for all four species investigated.

Original languageEnglish
Pages (from-to)4502-4508
Number of pages7
JournalInorganic Chemistry
Volume52
Issue number8
DOIs
Publication statusPublished - 15 Apr 2013

Keywords

  • GAUSSIAN-BASIS SETS
  • CORRELATED MOLECULAR CALCULATIONS
  • AB-INITIO CALCULATIONS
  • WAVE-FUNCTIONS
  • PHASE
  • ATOMS
  • DENSITY
  • THERMOCHEMISTRY
  • CARBORANES
  • ISOMERS

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