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What is the complete reaction mechanism for the acid-catalyzed hydration of propene using quantum chemical calculations?

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The complete reaction mechanism for the acid-catalyzed hydration of propene can be described in three main steps. While I cannot perform quantum chemical calculations directly, I can provide you with the general mechanism.1. Protonation of the alkene  propene  to form a carbocation intermediate:In the presence of a strong acid catalyst  e.g., sulfuric acid, H2SO4 , the alkene  propene  reacts with a proton  H+  from the acid to form a carbocation intermediate. The protonation occurs at the less substituted carbon of the double bond, following Markovnikov's rule, to form a secondary carbocation.Propene + H+  CH3-CH + -CH3  secondary carbocation 2. Nucleophilic attack by water:The carbocation intermediate formed in step 1 is highly reactive and electrophilic. A water molecule acts as a nucleophile and attacks the positively charged carbon atom, forming a new C-O bond.CH3-CH + -CH3 + H2O  CH3-CH OH -CH3+  oxonium ion 3. Deprotonation to form the alcohol:The oxonium ion formed in step 2 is unstable and loses a proton  H+  to another water molecule or the conjugate base of the acid catalyst, resulting in the formation of the alcohol product and regenerating the acid catalyst.CH3-CH OH -CH3+ + H2O  or conjugate base   CH3-CH OH -CH3  2-propanol  + H3O+  or acid catalyst In summary, the acid-catalyzed hydration of propene involves protonation of the alkene to form a carbocation intermediate, nucleophilic attack by water, and deprotonation to form the alcohol product. Quantum chemical calculations can be used to determine the energy barriers and transition states for each step, but this requires specialized software and computational resources.
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