Noble Gas in a Ring

Abstract

We have designed a new type of molecule with a noble gas (Ng = Kr and Xe) atom in a six-membered ring. Their structures and stability have been studied by density functional theory and by correlated electronic structure calculations. The results showed that the six-membered ring is planar with very short Ng–O and Ng–N polar covalent bonds. The calculated energy barriers for all the unimolecular dissociation pathways are higher than 20 and 35 kcal/mol for Ng = Kr and Xe, respectively. The current study suggests that these molecules and their derivatives might be synthesized and observable at cryogenic conditions.

Theoretical prediction of donor–acceptor type novel complexes with strong noble gas–boron covalent bond

“…38,39 Consequently, these compounds are extremely important due to their wide range of applications in various fields of chemistry. 40–65 The electron deficiency of the boron compounds and the affinity of Ng atoms to strongly bind with electrophiles prompted the exploration of various donor–acceptor type compounds containing the Ng–B bonding motif, 66–75 e.g. , the recent theoretical investigation of NgBO + (Ng = He–Rn) 76 ions with strong Ng–B covalent bonding by our group.…”