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In the region where two bulk phases meet, an intricate electric charge distribution arises due to charge transfer, ion adsorption, molecular orientation, and charge distortion. This complex distribution is commonly referred to as the electrical double layer.When a solid electrode interfaces with ions in an electrolyte solution, the speed of electron transfer dictates the rates of oxidation and reduction. The electrode acquires a charge through the escape of atoms into the solution as cations or...
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Donation and back-donation analyzed through a charge transfer model based on density functional theory.

Ulises Orozco-Valencia1, José L Gázquez2, Alberto Vela3

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Journal of Molecular Modeling
|June 22, 2017
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Summary

This study decomposes net charge transfer into electrophilic and nucleophilic channels. These channels quantify charge donation and acceptance between chemical species using density functional theory, aiding chemical reactivity analysis.

Keywords:
Back-donationCharge transferChemical potentialChemical reactivity theoryConceptual DFTDensity functional theoryDonationElectronegativityElectrophilic channelNucleophilic channel

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Area of Science:

  • Quantum Chemistry
  • Chemical Reactivity Theory

Background:

  • Chemical interactions involve net charge transfer between species.
  • Understanding charge transfer is crucial for predicting chemical reactions.

Purpose of the Study:

  • To decompose net charge transfer into distinct electrophilic and nucleophilic channels.
  • To quantify charge donation and acceptance between interacting chemical species.
  • To relate these quantities to fundamental chemical properties.

Main Methods:

  • Decomposition of net charge transfer into two directional processes.
  • Minimization of interaction energy to determine charge transfer amounts.
  • Utilizing directional chemical potentials and hardness within density functional theory (DFT).

Main Results:

  • Expressions derived for charge transfer in electrophilic and nucleophilic channels.
  • Correlation observed between calculated charges and experimental data (A1 carbonyl stretching frequency).
  • Demonstrated utility of DFT for describing donation and back-donation.

Conclusions:

  • Electrophilicity and nucleophilicity can be quantitatively measured by charge transfer channels.
  • DFT provides a robust framework for analyzing charge transfer and chemical reactivity.
  • The findings offer insights into bonding interactions, such as phosphine ligands with Nickel.