Quantum chemical prediction of a superelectrophilic dianion and its binding with noble gas atoms

Abstract

The present communication shows an unprecedented superelectrophilic behaviour of dianion [BeB₁₁(CN)₁₁]²⁻, containing a positively charged electrophilic center embedded in a negatively charged framework. This dianion is shown to form stable [NgBeB₁₁(CN)₁₁]²⁻ (Ng = He, Ne, Ar, Kr and Xe) compounds associated with either a Ng–Be or Ng–B bond. The dianion [BeB₁₁(CN)₁₁]²⁻ binds covalently with Ar, Kr and Xe via its uncoordinated B atom.