Predicted Organic Noble-Gas Hydrides Derived from Acrylic Acid

Abstract

The Ar-, Kr-, and Xe-insertion compounds into acrylic acid, i.e., C2H3COONgH (Ng = Ar, Kr, and Xe), have been studied by ab initio calculations. The geometry optimization, frequency calculation, and stability were investigated at the MP2/aug-cc-pVTZ (aug-cc-pVTZ-PP) level of theory. Two configuration isomers, i.e., s-cis syn (isomer A) and s-cis anti (isomer B), were optimized for each molecule. Using the s-cis syn structure (isomer A) as an example, we performed natural bond orbital (NBO) analysis, natural energy decomposition analysis (NEDA), and atom-in-molecules (AIM) analysis to investigate the bonding nature of these noble-gas compounds. Our study predicts the existence of Kr- and Xe-derivatives of acrylic acid and the instability of Ar-related compounds.

Counter-Intuitive Stability in Actinide-Encapsulated Metalloid Clusters with Broken Aromaticity

“…Therefore, to avoid these problems, we have used an approximation recently developed by Keith and Frisch in which the missing core electron density is modeled by an energy density function (EDF). The inclusion of EDF is sufficient to avoid the interference of spurious electron density critical points in case of small core ECP; − therefore, the AIM properties of all of the clusters are calculated using small core ECP augmented with EDF. Further, to analyze the nature of interaction between the central atom and ring atoms, energy decomposition analysis (EDA) − is performed at the PBE/TZ2P level using scalar relativistic zeroth order regular approximation , (ZORA) with ADF2016 software.…”

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.…”