A New Set of Aromaticity Descriptors Based on the Electron Density Employing the Distributed Multipole Analysis (DMA).

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 Q ₂ , the first term of the DMA multipole expansion having contributions from the out-of-plane elec

SUBMITTER: Maximo-Canadas M 

PROVIDER: S-EPMC12004192 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature