Dresden 2020 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 41: Computational Materials Modelling - Solids and Molecules (joint session MM/CPP)

MM 41.2: Vortrag

Mittwoch, 18. März 2020, 16:00–16:15, IFW B

The role of structural symmetry for proton tautomerization in aromatic molecules — •Antonios Raptakis1,2, Alexander Croy2, Rafael Gutierrez2, Arezoo Dianat2, and Gianaurelio Cuniberti21Max Planck Institute for the Physics of Complex Systems, 01187 Dresden, Germany — 2Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany

Proton tautomerization is a prototype reaction and controllable on a single molecule level. In particular, studies of aromatic molecules, such as porphyrins and phthalocyanines, show the potential of use in molecular electronics, sensor devices and solar cells. Here, we simulate the reaction paths using well-tempered Metadynamics simulations, in molecular dynamic engine of DFTB+. We study the influence of symmetric and asymmetric functionalization on the tautomerization rates and metastable states of porphyrin and porphyrazine cores.

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