Interpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field.

ABSTRACT: In all molecules, a current density is induced when the molecule is subjected to an external magnetic field. In turn, this current density creates a particular magnetic field. In this work, the bifurcation value of the induced magnetic field is analyzed in a representative set of aromatic, non-aromatic and antiaromatic monocycles, as well as a set of polycyclic hydrocarbons. The results show that the bifurcation value of the ring-shaped domain adequately classifies the studied molecules according to their aromatic character. For aromatic and nonaromatic molecules, it is possible to analyze two ring-shaped domains, one diatropic (inside the molecular ring) and one paratropic (outside the molecular ring). Meanwhile, for antiaromatic rings, only a diatropic ring-shaped domain (outside the mol

SUBMITTER: Pino-Rios R 

PROVIDER: S-EPMC6414146 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature