Quantum chemical calculations on novel molecules from xenon insertion into hydrocarbons

Ab initio calculations have been performed on novel compounds that may greatly expand the scope of rare gas chemistry. These molecules are insertion compounds of xenon into unsaturated hydrocarbons, including acetylene, benzene, and phenol. We present computational evidence that molecules such as H-Xe-C₂H, H-Xe-C₆H₅, and H-Xe-OC₆H₅ exist. Computational results suggest also the existence of a series of xenon-insertion compounds for larger hydrocarbons of these types. The predictions are not restricted to molecules with only one xenon atom inserted in them but molecules such as H-Xe-C₂-Xe-H and H-Xe-C₂-Xe-C₂-Xe-H are computationally stable as well. This suggests the existence of linear polymers H-(Xe-C₂)_n-Xe-H for arbitrary large n. All predicted xenon-insertion molecules form a new class of possible precursors and intermediates for synthetic organic and organoelement chemistry.