Predicted organic compounds derived from rare gas atoms and formic acid

Organic insertion compounds of rare gas atoms into formic acid were investigated at the MP2(full)/aug-cc-pVTZ level. There are two configuration isomers for each molecule based on the location of H atoms: trans- and cis-HCOORgH (Rg = Ar, Kr, Xe). Their structures, harmonic frequencies, and decomposition energies have been calculated using the above ab initio method. Using trans-HCOOXeH as an example, natural bond orbital (NBO) and atom-in-molecules (AIM) analyses were also carried out to explore the binding nature of the rare gas atoms. The formation mechanism of molecular orbitals is also presented in this paper. The presented results indicate that HCOOXeH and HCOOKrH are potential candidates for experimental observation.