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.
Highlights
Due to the very limited varieties of chemical groups that can bond to noble gas atoms and the low bonding energies, it is difficult to extend the noble-gas containing molecules to larger or cyclic molecules except for pure electrostatic association between a very electropositive site and a noble gas atom [20]
We have designed a new type of molecule with a noble-gas atom in a planar sixmembered ring, which have not been studied before
High-level theoretical calculation suggests that the NgO3 N2 B2 F2 molecules (Ng = Kr and Xe) are kinetically stable against unimolecular dissociation reactions
Summary
Recent developments in noble gas chemistry have shown that noble gases can participate in various types of chemical bonding, such as in the molecules HNgF [1,2,3,4], HNgCN [5,6], HNgCCH [7,8,9], FNgCCH [10,11], FNgBNH [12], NgAuF [13,14], FNgO− [15], FNgCC− [16], FNgBN− [17], CH3 OHXeF+ [18], CH3 CNXeF+ [19], etc. In stable noble-gas containing molecules of the type X–Ng–Y, the noble gas atom usually bonds to H and F atoms, or chemical groups such as CC, CN and BN, which are either univalent or linear in bonding direction, and it is difficult to form a ring. To our knowledge, this is the first study of molecules with noble gas atom in a six-membered ring. The structures, stability, and electron density distribution of the cyclic molecules will be investigated
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
