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Delocalization Energy Retrieved from the Current Density Tensor

Abstract

The anisotropy of the magnetically induced current density tensor can be computed by its original formulation, known in literature as ACID, or by its revised definition AACID, which takes into account the asymmetric nature of the tensor. Integration over all molecular space of these two anisotropies allows retrieving two properties, which correlate with H\"uckel delocalization energy (HDE). When corrected for their dependency on the number of carbon atoms, only AACID keeps giving good correlations with the HDE.

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Publication details

The article was received on 08 Jan 2019, accepted on 15 May 2019 and first published on 16 May 2019


Article type: Communication
DOI: 10.1039/C9CP00117D
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Delocalization Energy Retrieved from the Current Density Tensor

    G. Monaco and R. Zanasi, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP00117D

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