Structure and stability of organic molecules containing heavy rare gas atoms

We used the Møller–Plesset method with the model core potential basis sets to predict the stability of several organic compounds of the type ARgB containing heavy rare gas atoms, where Rg is either xenon or radon, and A and B are fluoride or any of the following organic ligands: methyl −CH3, perfluoromethyl −CF3, ethynyl −CCH, fluoroethynyl −CCF, and cyano −CN. We examined the nature of bonding in these compounds to determine the differences between radon and xenon compounds, and we found that bonding between the rare gas and the ligand was similar for compounds of radon and xenon. Despite the higher stability of the radon-containing starting material, we found only a slight decrease in stability for radon compounds. For the ARgF systems, we determined that the effect of solvent on the reaction barrier is small and does not adversely affect kinetic stability of the molecules.

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