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Related Concept Videos

The Bohr Model02:18

The Bohr Model

Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as the nucleus...
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...
Electron Behavior01:09

Electron Behavior

Electrons are negatively charged subatomic particles attracted to and orbit around the positively-charged nucleus of an atom. They reside in spaces associated with energy levels called shells and are further organized into subshells and orbitals within each shell.
Electrons Orbit the Nucleus
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Electron Behavior00:54

Electron Behavior

Overview
Electrons are negatively charged subatomic particles that are attracted to an orbit around the positively-charged nucleus of an atom. They reside in locations that are associated with energy levels called shells and are further organized into sub-shells and orbitals within each shell.
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Electron Transport Chains01:28

Electron Transport Chains

The final stage of cellular respiration is oxidative phosphorylation that consists of two steps: the electron transport chain and chemiosmosis. The electron transport chain is a set of proteins found in the inner mitochondrial membrane in eukaryotic cells. Its primary function is to establish a proton gradient that can be used during chemiosmosis to produce ATP and generate electron carriers, such as NAD+ and FAD, that are used in glycolysis and the citric acid cycle.
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Electron Orbital Model01:18

Electron Orbital Model

Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

A Simple Marcus-Theory Type Model for Hydrogen Atom Transfer/Proton-Coupled Electron Transfer.

James M Mayer1

  • 1Department of Chemistry, Box 351700, University of Washington, Seattle, WA 98195-1700 mayer@chem.washington.edu.

The Journal of Physical Chemistry Letters
|June 21, 2011
PubMed
Summary

A new model accurately predicts hydrogen atom transfer reaction rates. This proton-coupled electron transfer (PCET) model works across many reactants and solvents, simplifying chemical reaction prediction.

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Area of Science:

  • Physical Chemistry
  • Chemical Kinetics
  • Quantum Chemistry

Background:

  • Hydrogen atom transfer reactions are fundamental proton-coupled electron transfer (PCET) processes.
  • These reactions involve the concerted transfer of an electron and a proton: XH + Y → X + HY.
  • Predicting the rates of these reactions is crucial for understanding various chemical transformations.

Purpose of the Study:

  • To develop a predictive model for hydrogen atom transfer reaction rate constants.
  • To assess the applicability of the Marcus cross relation to these reactions.
  • To evaluate the generality of the additivity postulate for reaction intrinsic barriers.

Main Methods:

  • Utilizing the Marcus cross relation to formulate a predictive model.
  • Applying the model to a diverse range of reactants and solvents.
  • Comparing predicted rate constants with experimental data.

Main Results:

  • The developed model predicts rate constants within one to two orders of magnitude for most cases.
  • The model demonstrates broad applicability across various reactants and solvent systems.
  • The additivity postulate for reaction intrinsic barriers shows significant generality.

Conclusions:

  • A generalized model based on the Marcus relation effectively predicts hydrogen atom transfer rates.
  • The findings suggest a more universal role for additivity in reaction barriers than previously assumed.
  • Quantum mechanical details of proton and electron transfer play a less dominant role than expected in these reactions.