Adamantane template effect on the self-assembly of a molecular tetrahedron: A theoretical analysis

Highlights: • The template effect of adamantane is theoretically investigated. • Adamantane stabilizes a self-assembled molecular tetrahedron. • QTAIM analysis indicates the presence of CH–π and H–H interactions. • The binding energy increases linearly during the build-up of the complex. Using the available crystallographic data in combination with DFT calculations we investigate the template effect of adamantane on the self-assembly of a tetrahedron-like complex made of four star-shaped building blocks. The QTAIM analysis reveals the presence of bond paths associated to stabilizing CH−π and H−H interactions. The terminal hydrogen atoms of adamantane do stabilize the electric dipole moments of the intermediate complexes which are likely to be formed along the self-assembly pathway that leads to the formation of the molecular tetrahedron.