6159.2:
Molecular dynamics study of molecular switches
Abstract
The aim of this project is to characterize molecular switches from a microscopic point of view. In a preliminary stage we wish to calculate the electronic structure of the [2]catenane by ab-initio simulations and set up empirical parameters to perform classical molecular dynamics simulations in solution. Using the classical description and a novel technique, developed in our group, to find complex reaction paths we plan to investigate the conformational changes on which molecular switches are based. Finally we plan to evaluate the free energy profile with respect to a few reaction coordinates, using another technique developed in our group. The molecular switch can either be embedded in a solvent or introduced on a Langmuir film in order to attach it to a solid state base and connect it with electrodes. Our final goal is to investigate how its behaviour differs in solution and on a Langmuir film.