Complexes of a polar molecule (benzene trioxide) and alkali halide diatoms are predicted to form stable conformers through not only a common attachment, but also trapping the molecule between the counterions. Two possible low-and no-barrier routes of formation of such an insertion complex are identified, and stability and other properties of this and other conformers are analyzed, including polarity and charge distribution. Calculated IR spectra indicate a bright feature specific for the insertion complex, facilitating its reliable experimental detection. Isomerization of the ion-pair-trapped molecule shows a nonobvious inhibition effect (through an increased potential energy barrier) compared to the free molecule due to the reduction of its polarity in the isomerization. Formation of a flatter isomer, trioxonine, is clearly "reported" by a sharp alteration of the IR spectrum, distinguishable also from its variation for the nonreactive relaxation of the insertion complex into an attached one.
Extensive computational studies of structure, stability and related properties of an uncommon intermolecular system and its conformers are reported. A small organic molecule is inserted and noncovalently trapped between alkali‐halide counter‐ions, with their recombination prevented by significant potential energy barriers. This produces an extremely polar complex near‐degenerate in energy with its dissociation asymptote and metastable relative to the conformers with the components simply attached. Two possible ways of producing such systems are indicated. Analysis of contributing interactions and dipoles, and their respective additivities is performed. Properties of the ion–molecule sub‐complexes are addressed. The IR intensity spectra are simulated and exhibit a peculiar evolution upon formation of the insertion complex, facilitating its experimental detection and differentiation from other conformers. An insight into the influence of the electric field of the counter‐ions on a reaction inside the system is offered.
We report the synthesis of a Ti3O5-Si (TOS) conductive metal oxide fuel cell catalyst support. TOS is prepared by doping TiO2 with Si, endowing the resultant material with enhanced electronic conductivity and durability. Support with various amounts of dopant were prepared and a 15-20 wt% Si was determined to be optimal. Intensive electrochemical durability testing shows that the TOS supports are highly stable making them highly suitable for use as a fuel cell catalyst support.
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