Neutral noble gas compound with a xenon-metal double bond: A theoretical study of F2XeWF2

作者：Gao, Kunqi; Sheng, Li^*

来源：Computational and Theoretical Chemistry, 2018, 1123: 35-40.

DOI：10.1016/j.comptc.2017.10.018

• Xenon
• Multiple bonds
• Noble gas compound

The noble gas compound containing a double bond of xenon and transition metal atoms (i.e. F2XeWF2) is predicted by using quantum-chemical calculations. At the MP2 level of theory, the predicted Xe-W bond length of 2.45 angstrom is comparable to the corresponding standard double bond length of 2.55 angstrom (i.e. the sum of double bond radii of Xe and W atoms). Natural bond orbital analysis indicates that the Xe W double bond consists of a sigma-bond and a pi-bond, which is also supported by Atoms in Molecules (AIM) analysis.

• 出版日期2018-1-1
• 单位哈尔滨工业大学