Microcrystal Electron Diffraction for Molecular Design of Functional Non-Fullerene Acceptor Structures.

ABSTRACT: Understanding the relationship between molecular structure and solid-state arrangement informs about the design of new organic semiconductor (OSC) materials with improved optoelectronic properties. However, determining their atomic structure remains challenging. Here, we report the lattice organization of two non-fullerene acceptors (NFAs) determined using microcrystal electron diffraction (MicroED) from crystals not traceable by X-ray crystallography. The MicroED structure of o-IDTBR was determined from a powder without crystallization, and a new polymorph of ITIC-Th is identified with the most distorted backbone of any NFA. Electronic structure calculations elucidate the relationships between molecular structures, lattice arrangements, and charge-transport properties for a number of NFA

SUBMITTER: Halaby S 

PROVIDER: S-EPMC10024952 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature