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Related Concept Videos

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

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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...
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Reduction of Alkenes: Catalytic Hydrogenation02:13

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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...
12.6K
Structure and Bonding of Alkenes02:47

Structure and Bonding of Alkenes

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Olefins, which are unsaturated hydrocarbons containing one or more carbon–carbon double bonds, are broadly divided into alkenes and cycloalkenes. The general chemical formula of an alkene is CnH2n.
Doubly bonded carbons are sp2 hybridized and have a trigonal planar geometry. The double bond is composed of a σ bond formed by the overlap of hybrid orbitals and a π bond produced by the lateral overlap of unhybridized 2p orbitals on both the carbons. Each carbon atom is...
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Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

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Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
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Free-Radical Chain Reaction and Polymerization of Alkenes02:35

Free-Radical Chain Reaction and Polymerization of Alkenes

8.2K
The conversion of alkenes to macromolecules called polymers is a reaction of high commercial importance. The structure of the polymer is defined by a repeating unit, while the terminal groups are considered insignificant. The average degree of polymerization represents the number of repeating units in the polymer molecule and is denoted by the subscript n.
8.2K
Relative Stabilities of Alkenes01:59

Relative Stabilities of Alkenes

14.3K
The relative stability of alkenes can be determined by comparing their heats of hydrogenation. The lower heat of hydrogenation indicates the more stable alkene.  The three main factors determining the relative stability of alkenes are i) the number of substituents attached to the double-bond carbon atoms, ii) hyperconjugation, and iii) the stereochemistry of the double bond.
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Confinement-modulated diffusion of alkenes in NU-1000 framework material.

Aleksandr Avdoshin1, Wolfgang Wenzel1, Mariana Kozlowska1

  • 1Institute of Nanotechnology, Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany. mariana.kozlowska@kit.edu.

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|August 14, 2025
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Molecular dynamics simulations reveal how Metal-Organic Frameworks (MOFs) affect alpha-olefin diffusion. MOF-olefin interactions, not olefin-olefin interactions, primarily control reduced diffusion within the NU-1000 framework.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Metal-Organic Frameworks (MOFs) are promising for catalysis in energy applications due to their tunable structures and porosity.
  • Understanding framework influence on diffusion and reaction kinetics is crucial but complex.

Purpose of the Study:

  • To investigate the confinement effects of the NU-1000 MOF on alpha-olefin diffusivity and adsorption.
  • To elucidate the interplay between MOF structure and guest molecule transport.

Main Methods:

  • Utilized molecular dynamics (MD) simulations.
  • Employed grand canonical Monte Carlo (GCMC) simulations.

Main Results:

  • Compared diffusion coefficients under confined (in NU-1000) versus non-confined conditions.
  • Observed a significant reduction in diffusion constants within the MOF.
  • Demonstrated that MOF-olefin interactions dominate over olefin-olefin interactions in governing diffusion.

Conclusions:

  • Framework confinement in MOFs significantly impacts guest molecule diffusion.
  • Diffusion is anisotropic, with higher mobility along the channel axis than perpendicular to it.
  • MOF-olefin interactions are key determinants of transport phenomena in these materials.