Interaction of fullerenes C60 with pristine and substituted buckybowls: A theoretical study

Non-covalent interactions between experimentally available buckybowls (coronene, corannulene, sumanene, triazasumanene, pentachlorocorannulene, decachlorocorannulene) and fullerenes C₆₀ were systematically studied by using several theoretical methods. Peculiarities of these interactions were determined using electrostatic potential maps, independent gradient model, and symmetry adapted perturbation theory (SAPT0). SAPT0 calculations confirmed that dispersion (contribute 63–70 % in attraction) and electrostatic interactions (23–28 %) play the major role for C₆₀ binding, whereas induction forces contribute to E_int only moderately (5–7%) for all structures studied herein. Cl-substituted corannulenes were calculated to be the most favorable structures for C₆₀ binding. Ab initio molecular dynamics (AIMD) simulations confirmed stability of the studied complexes at different temperatures. Our investigations established the high potential of the studied buckybowls for usage in molecular tweezers.