Can there be a multi-bond between noble gas and metal? A theoretical study of F₂XeMoF₂

Abstract

A new noble gas compound containing a Xe-Mo double bond, FXeMoF, was theoretically constructed and studied based on DFT and ab initio calculations. The CCSD(T)-calculated Xe-Mo bond length of 2.518 Å was comparable to the standard value of 2.56 Å. The bonding energy (32.3 kcal mol) was even higher than that of the Xe-Au bond in the well-known XeAuF complex (24.1 kcal mol). The result of natural bond orbital (NBO) analysis indicates that there is a σ-bond and a π-bond between the Xe and Mo atoms in FXeMoF. The properties of the Xe-Mo double bond were also analyzed with the atoms in molecules (AIM) approach and natural resonance theory (NRT).

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.…”

Stability and bonding in rare gas inserted interhalogens FRgXFn (X = Br and I, n = 0 and 2)

“…Rare gas (Rg) elements are no longer considered as chemically inert since the first Xe compound Xe + [PtF 6 ] − was synthesized . In general, Rg compounds can be classified into two categories, the donor‐acceptor RgX (X = metal halides or electron deficient groups) and the insertion XRgY (X, Y = electronegative atoms or chemical groups) . In recent decades, Rg‐inserted compounds have been receiving extensive attention.…”

“…[1] In general, Rg compounds can be classified into two categories, the donor-acceptor RgX (X = metal halides or electron deficient groups) [2][3][4][5] and the insertion XRgY (X, Y = electronegative atoms or chemical groups). [6][7][8][9][10][11][12][13][14][15][16][17][18][19] In recent decades, Rg-inserted compounds have been receiving extensive attention.This type of compounds could be considered as Rg embedded in some molecules that contain large electronegativity, such as halogen compounds.Typically those contain F Rg bonds, such as FRgO − , [6] F − (RgO) n (Rg = He, Ar, Kr, Xe), [7] FRgCCH (Rg = Kr and Xe), [8] FRgCN (Rg = Kr and Xe), [9] FRgBNR (Rg = Ar − Xe; R = H, CH 3 , CCH, CHCH 2 , F, and OH), [10] F 3 Rg 3 B (Rg = Ar -Xe), [11] F 2 XeMoF 2 . [12] Recently, Rg could be inserted in different sites of organometallic compounds.…”

“…[6][7][8][9][10][11][12][13][14][15][16][17][18][19] In recent decades, Rg-inserted compounds have been receiving extensive attention.This type of compounds could be considered as Rg embedded in some molecules that contain large electronegativity, such as halogen compounds.Typically those contain F Rg bonds, such as FRgO − , [6] F − (RgO) n (Rg = He, Ar, Kr, Xe), [7] FRgCCH (Rg = Kr and Xe), [8] FRgCN (Rg = Kr and Xe), [9] FRgBNR (Rg = Ar − Xe; R = H, CH 3 , CCH, CHCH 2 , F, and OH), [10] F 3 Rg 3 B (Rg = Ar -Xe), [11] F 2 XeMoF 2 . [12] Recently, Rg could be inserted in different sites of organometallic compounds. [13][14][15] In MRgCCH (M = Cu, Ag, Au; Ng = Xe, Rn) compounds, [13] the formation of Rg C are considered to be ionic bonds and M Rg are covalent bonds, thus the representation could be considered as (MRg) + (CCH) − .…”

“…[1] In general, Rg compounds can be classified into two categories, the donor-acceptor RgX (X = metal halides or electron deficient groups) [2][3][4][5] and the insertion XRgY (X, Y = electronegative atoms or chemical groups). [6][7][8][9][10][11][12][13][14][15][16][17][18][19] In recent decades, Rg-inserted compounds have been receiving extensive attention.…”