Abstract
The nature of the bonding in the trihalides (X3–), mixed trihalides (X2Y–), and hydrogen bihalides (X2H–) has been analysed by applying ideas from qualitative molecular orbital theory to computational results from density-functional calculations. A systematic, unified investigation showed that the bonding in all of these diverse anions can be understood in terms of the Rundle–Pimentel scheme for electron-rich three-center bonding. It also showed the equivalence of the donor–acceptor and hypervalent bonding views of these molecules. Less symmetrical trihalide ions were studied as well, e.g. the reasons why IICl– is favored over IClI– were explored. This site preference is considerably less pronounced in the I––IBr system. The donor–acceptor perspective (X– attack at the two possible sites of X–Y) was found to be useful. Similarly, formation of XHX– from X– and HX is strongly favored over formation of XXH–, and the energy difference between these two geometries increases with increasing electronegativity of X.
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