Quantitative analysis of intermolecular interactions in orthorhombic rubrene.

ABSTRACT: Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in modern electronic devices. Previous electronic device characterizations and first principles theoretical calculations assigned the semiconducting properties of rubrene to the presence of a large overlap of the extended π-conjugated core between molecules. We present here the electron density distribution in rubrene at 20 K and at 100 K obtained using a combination of high-resolution X-ray and neutron diffraction data. The topology of the electron density and energies of intermolecular interactions are studied quantitatively. Specifically, the presence of Cπ⋯Cπ interactions between neighbouring tetracene backbones of the rubrene molecu

SUBMITTER: Hathwar VR 

PROVIDER: S-EPMC4547824 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature