Environmental Engineering Reference
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Figure 7 Potential energy profiles of transition states (TS) and intermediates (Int) in reaction
mechanisms proposed for AH. Top: Energy profiles for the hydration of acetylene via a vinylidene
complex (black line) [
37
]ora
2
-acetylene complex (grey line) [
35
]. Bottom: Energy profiles for
the first hydration steps in the hydration of propyne (black line) and ethylene (grey line) [
36
].
Data adapted from [
35
-
37
].
η
(-5.4 kcal/mol). The barrier of the subsequent reaction steps were calculated to be
16.9 kcal for the nucleophilic attack, the protonation of the vinyl anion by Asp13
yields another 6 kcal/mol, raising the total barrier for the
η
2
-acetylene complex to
vinyl alcohol transition to 23 kcal/mol. The following deprotonation to form an
enolate has a barrier of 9.3 kcal/mol and the final reprotonation at C2 to form
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