title: 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.
authors.affiliation: Department of Chemistry, Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, P.R. China.
authors.forename: Min
authors.initials: M
authors.lastname: Zhang
authors.affiliation: Department of Chemistry, Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, P.R. China.
authors.forename: Kunqi
authors.initials: K
authors.lastname: Gao
authors.affiliation: Department of Chemistry, Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, P.R. China.
authors.forename: Li
authors.initials: L
authors.lastname: Sheng