3 years ago

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

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

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304632

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