title: Ab initio study of the organic xenon insertion compound into ethylene and ethane.
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.
authors.affiliation: Department of Chemistry, Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, People's Republic of China.
authors.forename: Min
authors.initials: M
authors.lastname: Zhang
authors.forename: Li
authors.initials: L
authors.lastname: Sheng