Boron rings enclosing planar hypercoordinate group 14 elements

Rafael Islas, Thomas Heine, Keigo Ito, Paul V.R. Schleyer, Gabriel Merino

Research output: Contribution to journalArticlepeer-review

106 Citations (Scopus)

Abstract

Sets of boron rings enclosing planar hypercoordinate group 14 elements (ABn(n-8)); A = group 14 element; n = 6-10) are designed systematically based on geometrical and electronic fit principles: the size of a boron ring must accommodate the central atom comfortably. The electronic structures of the planar minima with hypercoordinate group 14 elements are doubly aromatic with six π and six in-plane radial MO systems (radial MOs are comprised of boron p orbitals pointing toward the ring center). This is confirmed by induced magnetic field and nucleus-independent chemical shift (NICS) computations. The weakness of the "partial" A-B bonds is compensated by their unusually large number. Although a C7v pyramidal SiB8 structure is more stable than the D8h isomer, Born-Oppenheimer molecular dynamics simulations show the resistance of the D8h local minimum against deformation and isomerization. Such evidence of the viability of the boron ring minima with group 14 elements encourages experimental realization.

Original languageEnglish
Pages (from-to)14767-14774
Number of pages8
JournalJournal of the American Chemical Society
Volume129
Issue number47
DOIs
Publication statusPublished - 2007 Nov 28

All Science Journal Classification (ASJC) codes

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

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