Is it possible to synthesize organic Ar compound? a theoretical study

The currently synthesized noble gas (Ng) molecules are mostly xenon or krypton compounds. HArF is the only experimentally prepared compound containing a light Ng atom. In this work, a new argon compound with the formula HArC ₄CN, was predicted to be theoretically stable (5.66 kcal/mol at ROCCSD(T)/6-311++g(2d,2p) level of theory). Two decomposition transition states were found, i.e. the 3-body and 2-body decomposition, which produces H, Ar and C ₄CN or HC ₄CN and Ar respectively. The HArC4CN molecule is meta-stable, but the low energy barrier between the stable molecule and the 3-body transition state makes it possible to synthesize from the three fragments and the high energy barrier between the minimum and the 2-body transition state prevented it from decomposing. Natural bond orbital (NBO) and electron localization function (ELF) analysis show a strong ionic bond between Ar and C atoms whereas covalent between Ar and H. Compared with previous work, it is the conjugation effect of C ₄CN as well as the its electronegativity that activates the noble gas atom and results in a stable noble gas compound.