Structure and properties of naphthalene-diimide -functionalized with stilbene.

Derivatives of naphthalene-diimide (NDI) are among the most studied and popular organic semiconductors showing n-type conductivity. However, the structure and optoelectronic properties of crystalline NDIs -functionalized with conjugated donors have not been investigated yet. In this study, a novel donor-acceptor compound NDI-Stb bearing one NDI core, as an acceptor, and two stilbene moieties covalently linked imide positions of NDI, as a donor, was synthesized.

pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments.

We present an open source tool able to describe intermolecular electrostatic interactions within the framework of the effective fragment potential (EFP) method. Complex molecular structure is subdivided into compact rigid fragments and parameters of their interactions are obtained from ab initio calculations. Automatic procedure allows for searching of these parameters into the existing database and merge new fragments into it.