A computational study of the linear and nonlinear complexes of FArCCH···N₂

Abstract

Linear and nonlinear weakly bound complexes of the metastable argon-containing compound FArCCH and N₂ were predicted to be stable from ab initio computations at the MP2/6-311++G(2d,2p) level of theory. Both complexes were found to have similar interaction energies and they exhibit red shifts of the C–H stretch, blue shifts of the Ar–C stretch and red shifts of the F–Ar stretch, in the same order as the stabilities. These effects are rationalized by considering changes in orbital occupancies on complexation, which are brought about by a combination of the intermolecular electrostatic interaction and charge density transferred from the N₂ molecule to the argon-containing molecule.