Theoretical prediction of chemically bound compounds made of argon and hydrocarbons

Equilibrium structures, vibrational properties, and stabilities of organo-argon compounds, HArC₄H and HArC₆H, are studied at the MP2=full/6-311++G(2d,2p) level of theory. Ab initio calculations show that the two molecules are metastable, but protected against the Ar + HY (Y = C₄H or C₆H) dissociation by high barriers, and these species are energetically stable with respect to the three separate fragments (H + Ar +Y). The implied kinetic stability of HArC₄H and HArC₆H molecules suggests that these species should very likely be candidates for experimental observation. The results may open possibilities of organic chemistry of light noble gas elements.