Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH)

Abstract

We have computationally predicted a new class of stable noble-gas molecules FNgBNR (Ng = Ar, Kr, Xe; R = H, CH3, CCH, CHCH2, F, and OH). The FNgBNR were found to have compact structures with F-Ng bond lengths of 1.9-2.2 Å and Ng-B bond lengths of ~1.8 Å. The endoergic three-body dissociation energies of FNgBNH to F + Ng + BNH were calculated to be 12.8, 31.7, and 63.9 kcal mol(-1), for Ng = Ar, Kr, and Xe, respectively at the CCSD(T)/CBS level. The energy barriers of the exoergic two-body dissociation to Ng + FBNH were calculated to be 16.1, 24.0, and 33.2 kcal mol(-1) for Ng = Ar, Kr, and Xe, respectively. Our results showed that the dissociation energetics is relatively insensitive to the identities of the terminal R groups. The current study suggested that a wide variety of noble-gas containing molecules with different types of R groups can be thermally stable at low temperature, and the number of potentially stable noble-gas containing molecules would thus increase very significantly. It is expected some of the FNgBNR molecules could be identified in future experiments under cryogenic conditions in noble-gas matrices or in the gas phase.

(Rg = He ∼ Rn,n = 1–4): In quest of the potential trapping ability of the aromatic ring

“…In the past decades, a large amount of experimental and theoretical works has been carried out to explore the synthesis of rare gas (Rg) compounds and elucidate the bonding nature of the Rg atoms. Rg‐containing compounds include two classes, the insertion type XRgY (X = H, metal; Y = strongly electronegative atom or group) and the donor–acceptor type RgMX or RgX (M = metal, X = H, strongly electronegative atom or group). XRgY can be considered a chemically bound species formed by embedding the Rg atom in the molecule of XY.…”

Theoretical investigation on the structure and stability of some neutral noble gas compounds containing Xe‐Xe bond

“…Although just limited noble gas molecules have been synthesized experimentally, many types of noble gas compounds are possible from theoretical point of view . This list includes compounds which have been also observed experimentally; such as XeF 6 , KrF 2 , HArF, clathrates and clathrate hydrates, coordination compounds, hydrates (Xe.6H 2 O), HeH + , oxyfluorides (XeOF 2 , XeOF 4 , Xe 2 O 3 F 2 , XeO 2 F 4 ), and fullerene compounds.…”

A new database and benchmark of the bond energies of noble‐gas‐containing molecules

“…With the advent of experimental and computational techniques, noble gas chemistry has been flourishing in recent years with many new observed and predicted noble‐gas‐containing molecules. [ 14–34 ] Computational study has played an integral role in noble gas chemistry. Predictions on the stability and spectral properties of noble‐gas molecules have not only provided directions for their experimental synthesis but also helped in confirming the identities of new such molecules.…”

“…Predictions on the stability and spectral properties of noble‐gas molecules have not only provided directions for their experimental synthesis but also helped in confirming the identities of new such molecules. [ 14,18,20,21,24,25,27,29,33,35–38 ]…”