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Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics Study

The intermolecular interactions underlying self-assembly are important for designing supramolecular architectures with defined function and composition over various length scales. Here, an integrated quantum mechanical/molecular dynamics (QM/MD) approach is introduced to explore the intermolecular interactions governing the two-dimensional self-assembly of a shape-persistent macrocycle, that is, tricarbazolo triazolophane (tricarb), on highly ordered pyrolytic graphite (HOPG). Three structural motifs (row, zig-zag, and rosette) for the self-association and growth of tricarb oligomers are analyzed using dispersion-corrected density functional theory to reveal their relative stability. QM analysis shows that the major factor in the self-assembly, via H-bonding contributions to the interaction energies, originates from favorable local dipole orientations between triazole units in the zig-zag and rosette motifs. Closing of the macrocyclic loop leads to the formation of a tertiary structure, which induces stab...