Can there be a multi-bond between noble gas and metal? A theoretical study of F2XeMoF2

Abstract

A new noble gas compound containing a Xe–Mo double bond, F₂XeMoF₂, was theoretically constructed and studied based on DFT and ab initio calculations. The CCSD(T)-calculated Xe–Mo bond length of 2.518 Å was comparable to the standard value of 2.56 Å. The bonding energy (32.3 kcal mol⁻¹) was even higher than that of the Xe–Au bond in the well-known XeAuF complex (24.1 kcal mol⁻¹). The result of natural bond orbital (NBO) analysis indicates that there is a σ-bond and a π-bond between the Xe and Mo atoms in F₂XeMoF₂. The properties of the Xe–Mo double bond were also analyzed with the atoms in molecules (AIM) approach and natural resonance theory (NRT).