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

Abstract

DFT calculations are performed to investigate the structure, stability, and nature of chemical bonding of some neutral noble gas insertion compounds containing a Xe-Xe bond; including HXeXeR, FXeXeR as well as RXeXeR (R = CN, NC, CCH, and BS).Geometry optimization of the considered molecules anticipate the existence of just four stable compounds (HXeXeCN, HXeXeNC, FXeXeCN, and FXeXeCCH); and rest

Theoretical Prediction on the New Types of Noble Gas Containing Anions OBONgO− and OCNNgO− (Ng=He, Ar, Kr and Xe)

“…From the 1980s, chemists have successfully made various noble gas hydrides HNgX in noble gas matrixes at cryogenic condition [ 5 , 6 , 7 , 8 , 9 ], including the only known neutral argon-containing molecules HArF [ 6 ]. In recent years, new experimental techniques and computational studies have discovered and predicted many new types of noble gas containing molecules, and the field of noble gas chemistry has been flourishing [ 10 , 11 , 12 , 13 , 14 , 15 ].…”

Long‐bonding and effects of carbon hybridization on the bonding of MNgC compounds (M = Cu, Ag, Au)

“…It has been found that the stability and reactivity of oxonium salt [RXe] + Y À depend on the properties of organic group R and anion Y À . Many Xe C compounds have been theoretically predicted and experimentally prepared, such as C 6 F 5 XeZ(Z = F, Cl, CN) [20], C 2 H 3 COONgH(Ng = Ar, Kr, and Xe) [21], HNgC n N [22,23], XRgCO + (X = F, Cl, Rg = Ar, Kr, Xe) [24], NgMCp + (Ng = He Rn, M = Be Ba, and Cp = η 5 C 5 H 5 ) [25], HXeCCXeHÁ Á ÁHCCH [26], OBNgCN (Ng = Kr, Xe, Rn) [27], Ng 2 @C 60 (Ng = He Xe) [28], FNgCF(Ng = Kr, Xe) [29], RXeXeR(R = CN, NC, CCH, BS) [30], and (Ng) n NC + [31] and so on.…”

“…During this time, several key works contributed to the development of noble gas chemistry, including Pauling's theoretical prediction of the existence of the noble gas fluorides in 1933 [1], Neil Bartlett's successful synthesis of Xe + [PtF 6 ] − in 1962 [2], and Räsänen's synthesis of HArF using HF photocatalysis in Ng matrix in 2001 [3]. In recent years, many compounds formed by noble gases and various chemical elements have been synthesized experimentally and/or predicted theoretically [3–37]. It seems that noble gases can bond with every element in the periodic table and plug into any bond to form insertion compounds.…”

Spectroscopic evidence of a Xe–Xe bond in the linear Xe2Au+Xe ion

“…For example, Frenking and collaborators hypothesised that HXeXeX (X = F to I) and RXeXeR′ (R = halogen atom), are stable molecules with a Xe–Xe bond, 17,18 triggering further work on similar molecules. 19–21 Moreover, calculations on xenon difluoride bulk materials suggest the formation of Xe–Xe covalent bonds. 22…”

“…For example, Frenking and collaborators hypothesised that HXeXeX (X = F to I) and RXeXeR 0 (R = halogen atom), are stable molecules with a Xe-Xe bond, 17,18 triggering further work on similar molecules. [19][20][21] Moreover, calculations on xenon difluoride bulk materials suggest the formation of Xe-Xe covalent bonds. 22 In this Communication, we provide spectroscopic evidence that two Xe atoms bind directly with each other in the AuXe 3 + ion, and determine the strength of this bond.…”