Zhang Min, Gao Kunqi, Sheng Li
Department of Chemistry, Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, P.R. China.
J Phys Chem A. 2015 Mar 19;119(11):2393-400. doi: 10.1021/jp507564j. Epub 2014 Nov 7.
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.
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