Di- and Tetracyano-Substituted Pyrene-Fused Pyrazaacenes: Aggregation in the Solid State.

Lucas UeberrickeIoana CiubotaruFarhad GhalamiFelix MildnerFrank RomingerMarcus ElstnerMichael Mastalerz

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2020)

Five di- and tetracyano-substituted pyrene-fused pyrazaacenes were synthesized and studied as potential electron acceptors in the solid state. Single crystals of all compounds were grown and the crystal packing studied by DFT calculations (transfer integrals and reorganization energies) to get insight into possible use for semiconducting charge transport.

Keyphrases

solid state
density functional theory
solar cells
molecular docking
molecular dynamics simulations
molecular dynamics
biofilm formation
room temperature
human health
escherichia coli