| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395391 | Computational and Theoretical Chemistry | 2011 | 9 Pages |
Abstract
The RXeXeRâ² 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 RXeXeRâ² species, such as C6H5XeXeF, CH3XeXeF, p-NH2-C6H4XeXeF, SiH3XeXeF, and CH3XeXeCl, were predicted stable at all the three theoretical levels. All these 10 RXeXeRâ² species have a dipole moment larger than 13Â D. In these molecules, R is an electron-donating group while Râ² is an electron-withdrawing group.
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Authors
Guoqun Liu, Hui Li, Xianxi Zhang, Wangxi Zhang,