Theoretical Prediction of Chemically Bound Compounds Made of Argon and Hydrocarbons

Abstract

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.