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One of the goals of the present proposal is the development and generalization of the principles of the design of strong and superstrong Brönsted acids and bases and the study of their electronic structure, thermodynamic and catalytic properties and solvent dependence. The calculated intrinsic acidity of superacids containing new superstrong electron-acceptor substituents is predicted to exceed by far the corresponding characteristics of traditional mineral acids HCl, HBr and H2SO4. Some derivatives of conjugate acids of carboranes are expected to be up to 1070 times stronger acids than H2SO4. At the same time, the predicted basicity of several organic superbases (phosphazenes, phosphorus ylides, etc.) should be comparable or even higher than the same quantity for the strongest inorganic bases. The feasibility studies of the spontaneous gas-phase proton transfer between neutral Brönsted superacids and -bases will be performed. For the study of the solvent effects the acidity and basicity scales of strong Brönsted acids and bases will be established in MeCN, THF and gas phase. Also, the theoretical study of the solvent effects on the acidity/basicity will be undertaken. The new superstrong Brönsted acids and bases and their derivatives are expected to have important technological implications for the design of novel highly effective power sources (Li-ion batteries, supercapacitors, etc.), catalysts in organic and petrochemical synthesis, etc. |