Ab initio study of the organic xenon insertion compound into ethylene and ethane

作者：Zhang, Min; Sheng, Li^*

来源：Journal of Chemical Physics, 2013, 138(11): 114301.

DOI：10.1063/1.4795007

• NOBLE-GAS MOLECULES
• QUANTUM-CHEMICAL CALCULATIONS
• POTENTIAL-ENERGY SURFACE
• RARE-GAS
• MATRIX-ISOLATION
• CHEMISTRY
• XE
• STABILITY
• AR
• ARGON

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., pi*(C-C)) increases the stability of HXeC2H3.

• 出版日期2013-3-21
• 单位哈尔滨工业大学