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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride01:26

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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 reactions,...
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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...
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Related Experiment Video

Updated: Mar 25, 2026

Ligand Nano-cluster Arrays in a Supported Lipid Bilayer
10:34

Ligand Nano-cluster Arrays in a Supported Lipid Bilayer

Published on: April 23, 2017

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Fully Hydrogenated Beryllium Nanoclusters.

Emmanuel N Koukaras1, Aris P Sgouros2,3, Michael M Sigalas3

  • 1Nanotechnology and Advanced Materials Laboratory, Department of Chemical Engineering, University of Patras , 26500 GR Patras, Greece.

Journal of the American Chemical Society
|February 25, 2016
PubMed
Summary
This summary is machine-generated.

We explored BenH2n nanocluster structures using density functional theory. Saturated nanoclusters cannot retain molecular hydrogen, contrary to previous expectations.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Nanotechnology

Background:

  • Beryllium hydride nanoclusters (BenH2n) are potential hydrogen storage materials.
  • Understanding their structural and energetic properties is crucial for material design.

Purpose of the Study:

  • To predict the ground state and low-energy structures of BenH2n nanoclusters.
  • To investigate their hydrogen storage capabilities.

Main Methods:

  • Density Functional Theory (DFT) with the M06 functional.
  • Benchmarking against coupled-cluster CCSD(T) calculations.
  • Ab initio molecular dynamics (AIMD) simulations.

Main Results:

  • For n > 9, ring and link structures are favored over linear/polymeric forms.
  • Computed infrared spectra for various structures.
  • Saturated polymeric forms do not retain molecular hydrogen without zero-point energy corrections.

Conclusions:

  • The structural evolution of BenH2n nanoclusters depends on size.
  • Accurate theoretical methods are essential for predicting properties.
  • The hydrogen storage capacity of saturated BenH2n nanoclusters is limited.