Sandwich-like compounds based on bare all-boron cluster B(6)(2-)

Phys Chem Chem Phys. 2008 May 7;10(17):2316-20. doi: 10.1039/b800650d. Epub 2008 Mar 7.

Abstract

Here, we theoretically predict antiaromatic double-decked compounds [DMB(6)](q-) (D = B(6)(2-), Cp(-); M = Li, Na, K, Be, Mg, Ca) as well as the triple-decked sandwich-like species. Being energetically higher than the fusion isomers, the homo-decked assembly species [B(6)MB(6)](q-) without and with counterions are less likely to be observed experimentally. The hetero-decked sandwich species are low-lying minima containing double-fold antiaromatic B(6)(2-) building blocks. Additionally, the well-retained double antiaromaticity is mainly ascribed to the ionic electrostatic interaction and the protection of rigid Cp-deck in order to avoid the fusion of B(6)(2-). Our results represent the first example that the antiaromaticity is well retained in assembled compounds as in the free B(6)(2-) cluster. Realization of the double antiaromatic B(6)(2-)-incorporated assembled compound is very promising.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Beryllium / chemistry
  • Boron Compounds / chemistry*
  • Calcium / chemistry
  • Computer Simulation
  • Lithium / chemistry
  • Magnesium / chemistry
  • Models, Chemical
  • Molecular Structure
  • Potassium / chemistry
  • Sodium / chemistry

Substances

  • Boron Compounds
  • Lithium
  • Sodium
  • Magnesium
  • Beryllium
  • Potassium
  • Calcium