Authors Hadjab, M. ; Guskova, O.
Title Adlayers of acceptor blocks based on diketopyrrolopyrrole on graphite: self-assembly and structure revealed in all-atom modelling
Date 31.12.2021
Number 60103
Abstract In this computational work, we investigate the adsorption layers of electrondeficient N-unsubstituted difuran-diketopyrrolopyrroles. Three conformational states differing in the mutual orientation of the central diketopyrrolopyrrole unit and furan flanks are distinguished: cis-cis, trans-trans, and cis-trans. The adsorption layers are obtained during in-silico self-assembly on graphite surface through intermolecular hydrogen bonding in all-atom MD simulations. The experimental process for the construction of the adlayers called the spincoating technique is reproduced in the modelling. In all simulated systems, the formation of stable supramolecular polymers is observed which build the ordered carpets on the surface. However, the binding energetics and the strength and the type of the hydrogen bonding are highly sensitive to the molecular conformation. We quantify each of these characteristics and provide a molecular picture of difuran-diketopyrrolopyrrole adlayers relevant for organic field-effect transistor applications
Publisher Herald of Tver State University. Series: Chemistry
Citation Herald of Tver State University. Series: Chemistry 4 (2021) 118-130

Back to list