Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position.

ABSTRACT: In this study, a set of 10 positional indolocarbazole (ICz) isomers substituted with dicyanomethylene groups connected via para or meta positions are computationally investigated with the aim of exploring the efficiency of structural isomerism and substitution position in controlling their optical and electronic properties. Unrestricted density functional theory (DFT), a spin-flip time-dependent DFT approach, and the multireference CASSCF/NEVPT2 method have been applied to correlate the diradical character with the energetic trends (i.e., singlet-triplet energy gaps). In addition, the nucleus-independent chemical shift together with ACID plots and Raman intensity calculations were used to strengthen the relationship between the diradical character and (anti)aromaticity. Our s

SUBMITTER: Badia-Dominguez I 

PROVIDER: S-EPMC9272443 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature