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Reduction of Alkenes: Catalytic Hydrogenation

Reduction of Alkenes: Catalytic Hydrogenation

Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...

Regioselectivity of Electrophilic Additions to Alkenes: Markovnikov's Rule

Regioselectivity of Electrophilic Additions to Alkenes: Markovnikov's Rule

If a set of reactants can yield multiple constitutional isomers, but one of the isomers is obtained as the major product, the reaction is said to be regioselective. In such reactions, bond formation or breaking is favored at one reaction site over others.
The hydrohalogenation of an unsymmetrical alkene can yield two haloalkane products, depending on which vinylic carbon takes up the halogen. However, one product usually predominates, where hydrogen adds to the vinylic carbon bearing the...

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...

Acid Halides to Alcohols: LiAlH4 Reduction

Acid Halides to Alcohols: LiAlH₄ Reduction

Acid halides are reduced to alcohols in the presence of a strong reducing agent like lithium aluminum hydride.
The mechanism proceeds in three steps. First, the nucleophilic hydride ion attacks the carbonyl carbon of the acid halide to form a tetrahedral intermediate. Next, the carbonyl group is re-formed, and the halide ion departs as a leaving group, generating an aldehyde. A second nucleophilic attack by the hydride yields an alkoxide ion, which, upon protonation, gives a primary alcohol as...

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride

Radical substitution reactions can be used to remove functional groups from molecules. The hydrogenolysis of alkyl halides is one such reaction, where the weak Sn–H bond in tributyltin hydride reacts with alkyl halides to form alkanes. Here, the reagent Bu3SnH yields tributyltin halide as a byproduct.
The bonds formed in this reaction are stronger than the bonds broken, making it energetically favorable. The reaction follows a radical chain mechanism similar to radical halogenation...

Esters to Alcohols: Hydride Reductions

Esters to Alcohols: Hydride Reductions

Esters are reduced to primary alcohols when treated with a strong reducing agent like lithium aluminum hydride. The reaction requires two equivalents of the reducing agent and proceeds via an aldehyde intermediate.
Lithium aluminum hydride is a source of hydride ions and functions as a nucleophile. The mechanism proceeds in three steps. Firstly, the nucleophilic hydride ion attacks the carbonyl carbon of the ester to form a tetrahedral intermediate. Subsequently, the carbonyl group re-forms,...

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Related Experiment Video

Updated: Jun 17, 2025

Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene

Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene

Published on: March 20, 2017

How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?

Dominic Alfonso¹, Benjamin Avramidis^2,3, Hari P Paudel^1,2

¹National Energy Technology Laboratory, U. S. Department of Energy, Pittsburgh, PA 15236, USA.

Nanomaterials (Basel, Switzerland)

|August 9, 2024

Summary

Quantum computing, using a quantum-classical framework, simulates complex chemical reactions like metal hydrogenation. This approach accurately predicts reaction profiles for small lithium clusters, showing promise for future quantum chemistry applications.

Keywords:

active space embedding methods coupled cluster methods full configuration interaction hydrogenation reactions quantum computing quantum simulator

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Hydrogen Production and Utilization in a Membrane Reactor

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Hydrogen Production and Utilization in a Membrane Reactor

Hydrogen Production and Utilization in a Membrane Reactor

Published on: March 10, 2023

Area of Science:

Quantum chemistry
Computational chemistry
Quantum mechanics

Background:

Traditional quantum chemistry methods struggle with complex chemical problems.
Quantum computing offers a novel approach but is limited by qubit count and fidelity.
Simulating realistic chemical reactions requires efficient computational frameworks.

Purpose of the Study:

To employ a quantum-classical framework with quantum active space-embedding for chemical reaction simulations.
To apply this framework to metal hydrogenation reactions involving lithium clusters.
To compute reaction barriers and energies for these systems.

Main Methods:

Utilized a quantum-classical framework with quantum active space-embedding.
Performed simulations requiring up to 14 qubits.
Applied the method to hydrogen coupling with Li2, Li3, and Li4 clusters.

Main Results:

Accurately computed reaction barriers and energies for metal hydrogenation reactions.
Predicted reaction profiles show good agreement with advanced classical quantum chemistry methods.
Generated potential energy curves serving as benchmarks for quantum embedding approaches.

Conclusions:

The quantum embedding algorithm can map out reaction profiles for gas-phase chemical reactions.
This method accurately ascertains qualitative energetic trends in chemical reactions.
Demonstrated the potential of quantum-classical approaches for tackling complex chemistry problems.