This work encompasses two projects of interest to our research group: the electronic structure and equilibrium geometry of W2silox4H4 and the mechanism and activation barriers for dyotropic reactions. We are interested in studying the electronic structure of the interesting tetrahydride species, W2silox4H4. Experimental work by Miller and Wolczanski points to a structure with bridging hydrides. 1H NMR data suggests the existence of another structural form with comparable energy, or alternatively, the existence of a low-lying excited state. Passing from one tautomeric form to another in dyotropic and polytropic systems can occur via the cooperative transfer of two (or more) protons involved in intramolecular hydrogen bonds. An understnading of the mechanisms of such processes can allow one to predict properties and behaviors of new thermochromic and photochromic compounds. We plan to use ab-initio techniques to design new dyotropic molecules and to determine the factors contributing to their activation barriers.
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