Theoretical prediction of noble gas inserted halocarbenes: FNgCX (Ng = Kr, and Xe; X = F, Cl, Br, and I)

Abstract

A new series of neutral noble gas inserted compounds involving halocarbenes, mainly, FNgCX (Ng=Kr, and Xe; X=F, Cl, Br, and I) has been predicted through various ab initio quantum chemical techniques such as MP2, DFT, CCSD(T) and MRCI. The structure, stabilities, charge distribution, harmonic vibrational frequencies and topological properties of these compounds have been investigated. It is found that the predicted species are energetically stable with respect to all the plausible 2-body and 3-body dissociation pathways, with the exception of the 2-body channel that leads to the global minimum products (FCX+Ng). Despite this, existence of finite barrier heights indicates that these compounds are kinetically stable with respect to global minimum products. The computational results indicate that it might be possible to prepare and characterize the most stable singlet state of FNgCX molecules under cryogenic conditions through suitable experimental technique(s).