Theoretical study on the RXeXeR′ species

The RXeXeR′ species were investigated at the MP2, M06-2X, and B3LYP levels of theory. The stability of these species predicted by the M06-2X functional is the same as that predicted by the B3LYP functional but differs considerably from that predicted by the MP2 method. Ten RXeXeR′ species, such as C6H5XeXeF, CH3XeXeF, p-NH2–C6H4XeXeF, SiH3XeXeF, and CH3XeXeCl, were predicted stable at all the three theoretical levels. All these 10 RXeXeR′ species have a dipole moment larger than 13 D. In these molecules, R is an electron-donating group while R′ is an electron-withdrawing group.