Molecular MachinesIn nature, molecular machines exist in several different areas. The probably most famous example is the adenosine triphosphate (ATP) synthase, generating ATP, the molecule ensuring the energy delivery in the metabolism of living cells. In 2016 the Nobel-Prize in Chemistry was awarded to Bernard L. Feringa, Jean-Pierre Sauvage and Sir J.Fraser Stoddart "for the design and synthesis of molecular machines". We are interested in hemithioindigo stilbene (HTI) based molecular motors that have a similar four-step mechanism like the stilbene based Feringa-type motors, with two photochemical steps via a double bond isomerization and two thermal steps via a helix conversion. The dynamics of the HTI motors strongly differs for differently substituted derivatives. We investigate the rotation mechanism of the HTI derivatives with CASSCF/CASPT2 and Spinflip-TDDFT and simulate the dynamics with semi-classical ab-initio surface hopping. The video below shows a semi-classical trajectory at the Spinflip-TDDFT level for the rotation of an HTI based motor. Research Highlights
Quantum Chemical Studies of a Hemithioindigo-based Photodriven Molecular Motor
SFB 749 Retreat 2019, Venice Key Publications
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