Supramolecular rotors are multicomponent systems bound by highly directional noncovalent interactions which represent a microscopic analogue of a rotational axle about which Brownian motion can spontaneously occur. Upon aggregation they form a class of amphidynamic materials which are built out of static and moving components in the crystal state. However, only axles constituted of iodine halogen bonds have been reported so far, furthermore the properties and mechanism of axle formation remain unexplored from a theoretical viewpoint. To explore the feasibility of designing supramolecular rotors with weaker halogen bonds with bromine or chlorine and the less directional hydrogen bonds, preparation of two model compound sets was attempted. Quantum chemical calculations were employed to determine interactions energies and their decomposition into electrostatic, repulsive, polarization and dispersion contributions on isolated trimers in vacuuo. A hierarchy of bond strength was derived given the bridging atom (Cl H < Br < I) which together with geometrical preconditions and shapes of potential energy surfaces from a set of criteria necessary for the formation rotational axles. Physical properties of the interactions were further investigated by means of topological density and orbital population analyses. A qualitative picture for the rotation in the solid state is proposed based on the rigid rotor approximation in a frozen one-layer crystalline environment which enabled the calculation of rotational states. The results presented are a stepping stone towards a complete theoretical description of supramolecular rotors as amphidynamic co-crystals and can be used as a foundation for further investigations by means of ab inito molecular dynamics.