Unveiling two antiaromatic s -indacenodicarbazole isomers with tunable paratropicity.

Hemonta Kumar Saha Dibyendu Mallick Soumyajit Das

Published in: Chemical communications (Cambridge, England) (2022)

Linear and curved antiaromatic s -indacenodicarbazole isomers were synthesized and characterized to show the tunable paratropicity of s -indacene, as analyzed by NICS(1) zz and ACID (ring-current) calculations. The curved isomer showed a greater degree of antiaromaticity than the linear isomer, as predicted by the Glidewell-Lloyd rule. This degree of antiaromaticity was further validated by the red-shifted UV-vis absorption and smaller HOMO-LUMO energy gap.

Keyphrases

density functional theory
molecular dynamics
molecular dynamics simulations