Evaluation of Slight Changes in Aromaticity through Electronic and Density Functional Reactivity Theory-Based Descriptors.

ABSTRACT: Aromaticity is a useful tool to rationalize the structure, stability, and reactivity in several compounds. Although aromaticity is not directly an observable, it is well accepted that electronic delocalization around the molecular ring is a key stabilizing feature of aromatic compounds. This contribution presents a systematic evaluation of the capability of delocalization and reactivity criteria to describe aromaticity in a set of fluorinated benzenes. The aromaticity indices are compared with quantities obtained from the magnetic criteria of aromaticity, i.e., the strength of the ring current induced by an external magnetic field and the popular NICS _zz (1) index. In this evaluation, the indices based on delocalization criteria used are aromatic fluctuation index (FLU),

SUBMITTER: Baez-Grez R 

PROVIDER: S-EPMC9245093 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature