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- W2334854576 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." @default.
- W2334854576 created "2016-06-24" @default.
- W2334854576 creator A5012080909 @default.
- W2334854576 creator A5041635687 @default.
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- W2334854576 date "2014-11-07" @default.
- W2334854576 modified "2023-10-18" @default.
- W2334854576 title "Predicted Organic Noble-Gas Hydrides Derived from Acrylic Acid" @default.
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- W2334854576 doi "https://doi.org/10.1021/jp507564j" @default.
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