The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, determined by the concerted use of electron diffraction and computational methods

Drahomir Hnyk, Derek A. Wann, Josef Holub, Michael Buehl, Heather E. Robertson, David W. H. Rankin

Research output: Contribution to journalArticlepeer-review

Abstract

The molecular structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, has been determined by the concerted use of quantum chemical calculations and gas-phase electron diffraction. The structure has C5v symmetry and is distorted from a regular icosahedron mainly through the expansion of the pentagon of boron atoms adjacent to selenium, with ra3,1(B-B) = 192.2(2) pm. The Se-B bond length is extremely well determined [ra3,1(Se-B) = 212.9(2) pm] and this is reflected by a pronounced peak in the radial-distribution curve. The accuracy of the experimental structure, as well as that calculated at the MP2/962(d) level, has been gauged by comparison of the 11B chemical shifts (calculated at two different gauge-including atomic orbitals (GIAO) levels) with experimental NMR values. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-Hartree-Fock.

Original languageEnglish
Pages (from-to)96-100
Number of pages5
JournalDalton Transactions
Issue number1
DOIs
Publication statusPublished - 2008

Keywords

  • MOLECULAR-ORBITAL METHODS
  • NMR CHEMICAL-SHIFTS
  • VALENCE BASIS-SETS
  • REGULAR 2-COMPONENT HAMILTONIANS
  • GAUSSIAN-BASIS SETS
  • AB-INITIO
  • CRYSTALLINE PHASES
  • 2ND-ROW ELEMENTS
  • ATOMS
  • APPROXIMATION

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