Chemical Communications 2018-Mar
Alkane guest packing drives switching between multimeric deep-cavity cavitand assembly states.
Само регистрираните корисници можат да преведуваат статии
Пријавете се / пријавете се
Врската е зачувана во таблата со исечоци
Клучни зборови
Апстракт
Alkane guest transfer into aqueous dimeric, tetrameric, hexameric, and octameric assemblies of the deep-cavity cavitand TEMOA is examined using molecular simulations. The experimental transitions between aggregation states strongly correlate with calculated alkane transfer free energy minima, demonstrating the guiding role of guest packing on stabilizing multimeric complexes. The predictive simulation approach described affords a salient rationale as to why octameric assemblies have yet to be experimentally observed.