Exotic noble gas carbene-like ions

•Kr2C2+, whose ground state is singlet, is predicted to be a kind of covalent bonded noble gas carbene ion.•Similarly to the typical carbenes, Kr2C2+ is metastable: it is trapped by relatively high energy barriers.•Kr2C2+ has the carbene-like chemical characteristics of being electrophilic, through...

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Bibliographic Details
Published inChemical physics letters Vol. 615; pp. 16 - 20
Main Authors Echeverri, Andrea, Moreno, Norberto, Restrepo, Albeiro, Hadad, C.Z.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 05.11.2014
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Summary:•Kr2C2+, whose ground state is singlet, is predicted to be a kind of covalent bonded noble gas carbene ion.•Similarly to the typical carbenes, Kr2C2+ is metastable: it is trapped by relatively high energy barriers.•Kr2C2+ has the carbene-like chemical characteristics of being electrophilic, through its empty p-like orbital. Using a combination of theoretical techniques, this work studies the Kr2C2+ species, which has electronic, structural, and some typical chemical characteristics of carbenes, and whose ground state is singlet. Similarly to the case of traditional carbenes, Kr2C2+ is metastable and appears to be a candidate for a reactive intermediate.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2014.09.059