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 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. (C) 2017 Elsevier B.V. All rights reserved.