Abstract
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 C 6H 5XeXeF, CH 3XeXeF, p-NH 2–C 6H 4XeXeF, SiH 3XeXeF, and CH 3XeXeCl, 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.
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