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- W2006355809 abstract "This paper studies Xe-insertion ethylene and ethane compounds, i.e., HXeC2H3 and HXeC2H5. The structures, harmonic frequencies, and energetics for both molecules have been calculated at the MP2(full)/6-311++G(2d,2p) level. Our theoretical results predict the existence of HXeC2H3 and the instability of HXeC2H5. Natural bond orbital (NBO) analysis shows a strong ionic bond between the xenon atom and hydrocarbon radical. In addition, the interaction between the donor (Xe lone pair) and acceptor (the C–C antibonding orbital, i.e., π*(C–C)) increases the stability of HXeC2H3." @default.
- W2006355809 created "2016-06-24" @default.
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- W2006355809 date "2013-03-21" @default.
- W2006355809 modified "2023-09-23" @default.
- W2006355809 title "<i>Ab initio</i> study of the organic xenon insertion compound into ethylene and ethane" @default.
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- W2006355809 doi "https://doi.org/10.1063/1.4795007" @default.
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