Exploring Noble Gas Binding Ability of Compounds with Planar Hexacoordinate Carbons

In this work, the ability of planar hexacoordinate compounds (phCs) to bind to noble gases is explored. A total of 270 new compounds containing up to three noble gas atoms have been obtained and confirmed as minimum energy structures on their respective potential energy surfaces according to Density Functional Theory level. Thermochemical analysis has been carried out exploring different dissociation patterns, and it is possible to establish that most of these compounds could be detected at low temperatures; however, some of the compounds containing heavy noble gases such as Xe and Rn could even be detected at room temperature. Analysis of the nature of the interaction between phCs and noble gases has been carried out using the quantum theory of atoms in molecules, natural bond orbital theory, and natural energy decomposition analysis (NEDA). The first two methods indicate that the interactions are of the non‐covalent type, while NEDA establishes the relevance of covalent contributions through a charge transfer from the noble gas to the electron‐deficient regions of the phCs.