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Quantitative analysis of intermolecular interactions in orthorhombic rubrene.

IUCrJ (2015-08-26)
Venkatesha R Hathwar, Mattia Sist, Mads R V Jørgensen, Aref H Mamakhel, Xiaoping Wang, Christina M Hoffmann, Kunihisa Sugimoto, Jacob Overgaard, Bo Brummerstedt Iversen
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 molecules is experimentally confirmed from a topological analysis of the electron density, Non-Covalent Interaction (NCI) analysis and the calculated interaction energy of molecular dimers. A significant contribution to the lattice energy of the crystal is provided by H-H interactions. The electron density features of H-H bonding, and the interaction energy of molecular dimers connected by H-H interaction clearly demonstrate an importance of these weak interactions in the stabilization of the crystal structure. The quantitative nature of the intermolecular interactions is virtually unchanged between 20 K and 100 K suggesting that any changes in carrier transport at these low temperatures would have a different origin. The obtained experimental results are further supported by theoretical calculations.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
p-Xylene, anhydrous, ≥99%
Sigma-Aldrich
Rubrene, sublimed grade, 99.99% trace metals basis
Sigma-Aldrich
Rubrene, ≥98%
Sigma-Aldrich
Rubrene, powder

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