Substitution of Hydrogens with Fluorine Impact on Second-Generation Molecular Motors*

Molecular motors, the essential agents of movement in living organisms, have been the subject of much scientific attention in recent years. We present results of studies of the impact of fluorine substitution in the stator on second-generation molecular motors. From DFT calculations, we predict that fluorine substitution can significantly alter the rotational speed of the motor, depending on the location of the hydrogen atom that is replaced by fluorine. Moreover, the calculations show that fluorine substitution can also affect the motor's stability. Our results demonstrate that the stability can either be enhanced or decreased depending on the location of the hydrogen atom that is substituted with fluorine. This offers valuable insights into the design and optimization of molecular motors for various technological applications, such as nanotechnology and biomedicine. We have identified motors with half-lives in the range of 1-1000 seconds, with high differences in absorption spectrums of isomers, that can be used in liquid crystal applications as well. 

A phenomenological model we have developed describes the effects of fluorine substitution in second-generation molecular motors. This allows for predictive insights without exhaustive calculations, paving the way for optimized motor designs and a better understanding of the mechanism of operation of molecular motors as a whole.