Aromaticity of Substituted Benzene Derivatives Employing a New Set of Aromaticity Descriptors Based on the Partition of Electron Density.

ABSTRACT: Aromatic compounds represent about two-thirds of known molecules. Despite that, aromaticity still lacks a precise definition, leading to the use of various descriptors to quantify it. In this work, we employ a new set of six descriptors (ACS Omega 2025, 10, 14157) built from components of the quadrupole moment Q2$$ {\boldsymbol{Q}}_2 $$ tensor from the Stone's Distributed Multipole Analysis (DMA) to examine the aromaticity trends in monosubstituted benzene derivatives ( C6H5CH3$$ {\mathrm{C}}_6{\mathrm{H}}_5\mathrm{C}{\mathrm{H}}_3 $$ , C6H5CH2-$$ {\mathrm{C}}_6{\mathrm{H}}_5\mathrm{C}{\mathrm{H}}_2^{-} $$ , C6H5CH2+$$ {\mathrm{C}}_6{\mathrm{H}}_5\mathrm{C}{\mathrm{H}}_2^{+} $$ , C6H5NH2$$ {\mathrm{C}}_6{\mathrm{H}}_5\mathrm{N}{\mathrm{H}}_2 $$ , C6H5NH-$$ {\mathrm{C}}_6{\mathrm{H}}_5\math

SUBMITTER: Maximo-Canadas M 

PROVIDER: S-EPMC12580489 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature