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Delocalization energy retrieved from the current density tensor.

Guglielmo Monaco1, Riccardo Zanasi

  • 1Dipartimento di Chimica e Biologia "A. Zambelli", Università degli Studi di Salerno, Via Giovanni Paolo II, 132, Fisciano 84084, SA, Italy. gmonaco@chem.unisa.it.

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The revised ACID (AACID) method accurately correlates with Hückel delocalization energy (HDE) for molecular systems. This computational chemistry approach offers improved insights into aromaticity and electronic properties.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • The magnetically induced current density tensor is crucial for understanding electronic properties.
  • Existing methods like ACID have limitations in capturing tensor asymmetry.
  • Hückel delocalization energy (HDE) is a measure of aromaticity.

Purpose of the Study:

  • To compare the original ACID and revised AACID methods for calculating current density anisotropy.
  • To evaluate the correlation of these anisotropies with Hückel delocalization energy (HDE).
  • To assess the performance of AACID for non-planar aromatic systems.

Main Methods:

  • Calculation of current density anisotropy using both ACID and AACID formulations.
  • Integration of anisotropy over molecular space to derive relevant properties.
  • Correlation analysis between derived properties and HDE.
  • Application to non-planar benzene isomers.

Main Results:

  • Both ACID and AACID derived properties show correlation with HDE.
  • AACID properties maintain good correlation with HDE even after correction for the number of carbon atoms.
  • ACID's correlation with HDE diminishes after correction.

Conclusions:

  • The revised AACID method provides a more robust correlation with HDE compared to ACID.
  • AACID better accounts for the asymmetric nature of the current density tensor.
  • AACID is a promising tool for studying aromaticity and electronic delocalization in complex molecules.