A Computational Study of a [2]Rotaxane Molecular Shuttle with All-Atoms Molecular Dynamics and Density Functional Theory Simulations in Solution.

ABSTRACT: A rigid H-shaped [2]rotaxane shuttle composed by a mechanically interlocked 24-crown-8(24C8) macrocycle on a thread containing two symmetrical benzimidazole (Bzi) stations bound with a central 2,2'-bipyridyl (Bipy) core is addressed in CH₂Cl₂ solution with all-atoms molecular dynamics simulations. The experimentally observed conformational preferences of the 24C8 ring quantitatively characterizing the free-energy landscape driving its reversible translocation over the synthetic Stop-[Bzi-Bipy-Bzi]-Stop thread at room temperature have been reproduced. Also, this analysis to a translationally inactive form in N,N-dimethylformamide (DMF) dilute solution following the coordination of PtCl₂ to the Bipy chelate site is extended. In this respect, in the presence o

SUBMITTER: Zazza C 

PROVIDER: S-EPMC12810620 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature