Computational Comparison of Chemical and Isotopic Approaches to Control the Photoisomerization Dynamics of Light-Driven Molecular Motors.

ABSTRACT: Synthetic molecular motors driven by E/Z photoisomerization reactions are able to produce unidirectional rotary motion because of a structural asymmetry that makes one direction of rotation more probable than the other. In most such motors, this asymmetry is realized through the incorporation of a chemically asymmetric carbon atom. Here, we present molecular dynamics simulations based on multiconfigurational quantum chemistry to investigate whether the merits of this approach can be equaled by an alternative approach that instead exploits isotopic chirality. By first considering an N-methylpyrrolidine-cyclopentadiene motor design, it is shown that isotopically chiral variants of this design undergo faster photoisomerizations than a chemically chiral counterpart, while

SUBMITTER: Wang J 

PROVIDER: S-EPMC8154570 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature