A theoretical study on novel neutral noble gas compound F4XeOsF4

Abstract

A noble gas compound containing a triple bond between xenon and transition metal Os (i.e. F₄XeOsF₄, isomer A) was predicted using quantum-chemical calculations. At the MP2 level of theory, the predicted Xe–Os bond length (2.407 Å) is between the standard double (2.51 Å) and triple (2.31 Å) bond lengths. Natural bond orbital analysis indicates that the Xe–Os triple bond consists of one σ-bond and two π-bonds, a conclusion also supported by atoms in molecules (AIM) quantum theory, the electron density distribution (EDD) and electron localization function (ELF) analysis. The two-body (XeF₄ and OsF₄) dissociation energy barrier of F₄XeOsF₄ is 15.6 kcal mol⁻¹. The other three isomers of F₄XeOsF₄ were also investigated; isomer B contains a Xe–Os single bond and isomers C and D contain Xe–Os double bonds. The configurations of isomers A, B, C and D can be transformed into each other.