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(a) To make the discussion tractable, we and others (Ref. 22b) arbitrarily assign the convention that if a molecule has less than half the magnitude of NICS value in comparison to that of benzene, it is not aromatic
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(a) To make the discussion tractable, we and others (Ref. 22b) arbitrarily assign the convention that if a molecule has less than half the magnitude of NICS value in comparison to that of benzene, it is not aromatic.
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0343902162
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The computed binding energy (MP2/6-311+G7z.ast;*) between the ammonium cation and squaramide is ΔE=-41.58 kcal/mol. We have compared it with the corresponding binding energy between the ammonium cation and a system where the increase in aromaticity is not possible, i.e. 3,4-diaminecyclobutane-1,2-dione, and the resulting binding energy is ΔE=-29.49 kcal/mol. This large difference might be attributed in part to the gain in aromaticity and in part to the higher basicity of the oxygen atoms in squaramide
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The computed binding energy (MP2/6-311+G**) between the ammonium cation and squaramide is ΔE=-41.58 kcal/mol. We have compared it with the corresponding binding energy between the ammonium cation and a system where the increase in aromaticity is not possible, i.e. 3,4-diaminecyclobutane-1,2-dione, and the resulting binding energy is ΔE=-29.49 kcal/mol. This large difference might be attributed in part to the gain in aromaticity and in part to the higher basicity of the oxygen atoms in squaramide.
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