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Spin-Resolved Nonlocal Second-Order Fukui Index for Open-Shell Systems from Delocalization Index Response.

Samir Kenouche1

  • 1Group of Modeling of Chemical Systems Using Quantum Calculations, Applied Chemistry Laboratory (LCA), University M. Khider of Biskra, Biskra 07000, Algeria.

The Journal of Physical Chemistry. A
|June 24, 2026
PubMed
Summary
This summary is machine-generated.

This study introduces spin-resolved Second-Order Fukui Indices (SOFI) for open-shell molecules. These indices map spin-dependent electron sharing, aiding in understanding radical reactivity and substituent effects.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Open-shell molecular systems, such as radicals, exhibit complex electronic behaviors due to unpaired electrons.
  • Understanding spin-dependent electronic redistribution is crucial for predicting reactivity.
  • Existing methods may not fully capture nonlocal electronic effects in these systems.

Purpose of the Study:

  • To analytically derive spin-resolved nonlocal Second-Order Fukui Indices (SOFI) for open-shell systems.
  • To establish a direct link between frontier molecular orbital theory and real-space electron delocalization.
  • To investigate the influence of electron-donating and electron-withdrawing groups on spin channels in radicals.

Main Methods:

  • Analytical derivation of spin-resolved SOFI based on linear response theory.
  • Calculation of interatomic delocalization indices (δAB).
  • Application to substituted phenoxyl radicals to analyze α- and β-spin channels.

Main Results:

  • The first analytical derivation of spin-resolved SOFI for open-shell systems is presented.
  • A detailed map of spin-dependent electronic redistribution upon electron addition/removal is provided.
  • Spin-resolved SOFI indices effectively rationalize radical reactivity and substituent effects.

Conclusions:

  • Spin-resolved SOFI provides a powerful theoretical framework for studying open-shell systems.
  • The methodology quantifies spin-dependent electronic structure and its modulation by substituents.
  • This work advances the understanding of radical chemistry through nonlocal electronic descriptors.