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- W2012048617 abstract "Theoretical studies on the acid-catalysed dehydration of 15-substituted dihydrodiols were carried out using the AM1 method. In agreement with the experimental results, the rate-limiting step is dehydration of the protonated diols, R+, and the o-phenol-forming pathway (path 1) is favoured both kinetically and thermodynamically over m-phenol product formation. The transition state for path 1 (TS 1) is found to be at an early position (ca 23% progress) along the reaction coordinate and a better correlation of the rate constant is obtained with σ+. Three resonance forms can exist for the benzenonium intermediate but the contribution of one form is dominant in the later TS, which resembles the cationic intermediate. The contribution of the other two, however, weakens the σ+ effect of +M subsituents. The σP correlation of the rate constant in acid solution is therefore suggestive of a later TS resembling the cationic intermediate which is stabilized by solution." @default.
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- W2012048617 date "1995-02-01" @default.
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- W2012048617 title "Theoretical studies on the acid-catalysed aromatization of benzene-cis-1,2-dihydrodiols" @default.
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- W2012048617 doi "https://doi.org/10.1002/poc.610080213" @default.
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