Neutral Noble Gas Compound with a Xenon-Metal Double Bond: a Theoretical Study of F2XeWF2

Publication date: Available online 7 November 2017 Source:Computational and Theoretical Chemistry Author(s): Kunqi Gao, Li Sheng 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 Å is comparable to the corresponding standard double bond length of 2.55 Å (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 σ-bond and a π-bond, which is also supported by Atoms in Molecules (AIM) analysis. Graphical abstract

Source: Computational and Theoretical Chemistry - November 8, 2017 Category: Chemistry Source Type: research