Predicting the substituent effects in the optical and electrochemical properties of N,N'-substituted isoindigos.

ABSTRACT: Isoindigo, the structural isomer of the well-known dye indigo, has seen a major revival recently because of the increasing interest of its use as a potential drug core structure and for the development of organic photovoltaic materials. Highly beneficial for diverse applications are its facile synthesis, straightforward functionalisation and the broad absorption band in the visible range. Moreover, its intrinsic electron deficiency renders isoindigo a promising acceptor structure in bulk heterojunction architectures. Here we present new insights into the substituent effects of N-functionalised isoindigos, developing a reliable and fast in silico screening approach of a library of compounds. Using experimental UV-Vis and electrochemical data increased the accuracy of the TD-DFT method emplo

SUBMITTER: Kiss FL 

PROVIDER: S-EPMC8550769 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature