Soft molecular self-assemblies of organic-thin films tailored by weak interactions on a two-dimensional (2D) surface such as graphene display a range of versatile features in the field of organic electronic devices. To understand the associated molecular ordering and stacking patterns, it is important to gain a deep insight into the variety of intermolecular interactions driving the self-assembly of these molecules. Herein, we have adapted an efficient computational approach to investigate the intermolecular interactions between non-covalent dimers involving lateral (2D) and stacking (3D) orientations of molecules such as alkoxybenzonitriles. Additionally, interactions of such molecules with the solvent, e.g., octanoic acid, have been studied to calculate distance-dependent intermolecular interaction energies over the full active range. We have performed energy decomposition analysis of these intermolecular interactions using symmetry adapted perturbation theory (SAPT) to derive a categorized and clear understanding of the target factors playing a decisive role in the self-assembly of alkoxybenzonitriles on a graphene surface.

Understanding intermolecular interactions driving the self-assembly of alkoxybenzonitriles on graphene

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.