ArticleACS omega2025
A New Set of Aromaticity Descriptors Based on the Electron Density Employing the Distributed Multipole Analysis (DMA).
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Aromaticity of Substituted Benzene Derivatives Employing a New Set of Aromaticity Descriptors Based on the Partition of Electron Density.Journal of computational chemistry · 2025Article
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4 authors.
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Abstract
Aromatic compounds are energetically stable and have low reactivity, but an aromaticity concept is difficult to establish because it cannot be measured. For this reason, different descriptors have been developed to rationalize and quantify this phenomenon. Given that cyclic electron delocalization is an essential property of aromatic compounds, in this work, we propose six new aromatic descriptors based on Stone's distributed multipole analysis (DMA) to partition the molecular electron density into electric multipoles localized on different sites of a molecule. The new aromatic descriptors are based on different components of the DMA quadrupole electric moment tensor
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