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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
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Published on: July 27, 2018

How do electron localization functions describe π-electron delocalization?

Stephan N Steinmann1, Yirong Mo, Clemence Corminboeuf

  • 1Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

Physical Chemistry Chemical Physics : PCCP
|June 11, 2011
PubMed
Summary
This summary is machine-generated.

The localized orbital locator (LOL) reliably distinguishes electron delocalization in cyclic π-conjugated systems, outperforming the electron localization function (ELF). LOL offers a clearer contrast for various systems, including annulenes and hyperconjugated derivatives.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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Area of Science:

  • Quantum chemistry
  • Chemical bonding theory

Background:

  • Scalar fields offer insights into chemical bonding.
  • The electron localization function (ELF) is widely used but struggles with cyclic π-conjugated systems.
  • Distinguishing electron delocalization in these systems is challenging.

Purpose of the Study:

  • To compare the effectiveness of ELF, electron localizability indicator (ELI-D), and localized orbital locator (LOL) in characterizing π-(de)localization.
  • To identify a reliable scalar field for analyzing subtle electronic properties in cyclic π-conjugated systems.

Main Methods:

  • Comparison of ELF, ELI-D, and LOL scalar fields.
  • Analysis of canonical wave functions and electron-localized states (diabatic).
  • Focus on ten prototype systems with varying degrees of π-(de)localization.

Main Results:

  • The simplest localized orbital locator (LOL) function effectively distinguishes enhanced from weak π-(de)localization.
  • LOL provides superior contrast for annulenes (4n/4n+2 π electrons), inorganic analogues, and hyperconjugated cyclopentadiene derivatives.
  • LOL(π) offers an intuitive visualization of the π-bond.
  • ELF fails to capture subtle electronic differences and has arbitrary σ/π dissection.
  • ELI-D shows clear orbital separation but less straightforward interpretation.

Conclusions:

  • The localized orbital locator (LOL) is a more insightful and reliable tool than ELF for analyzing π-(de)localization in cyclic π-conjugated systems.
  • LOL provides a clear and intuitive picture of π-bonding, overcoming limitations of ELF.
  • Further investigation into ELI-D interpretation may be warranted.