Journal of Physical Chemistry A, Vol.108, No.50, 11127-11131, 2004
Theoretical investigation of organo-noble gas compounds, HC(Ng)(n)(+), n = 1, 2; Ng = He, Ne, Ar, Kr, and Xe. Evidence for potentially isolable HCArn+, HCKrn+, and HCXen+ species
We present a high-level theoretical study of the interaction of the ground-state CH+ cation with the noble gas. Ng = He to Xe, atoms. Considerably strong C-Ng bonds were detected in the ground-state singlet HC(Ng)(+) and HC(Ng)(2)(+) species when Ng = Ar, Kr, and Xe. Bonding occurs in a Lewis acid-base fashion via dative bonds of HC+ <--:Ng type, resembling the bonding nature of the recently isolated N-5(+) cation. Both closed-shell HC(Ng)(+) and HC(Ng)(2+) cations are likely to be isolable under appropriate experimental conditions.