Research areas

Evaluation of Electron Circular Dichroism (ECD) Spectra in Poly(phenylacetylene)s

In collaboration with people from the CIQUS and the Organic Chemistry Department, we evaluate electronic circular dichroism (ECD) spectra of substituted poly(phenylacethylene)s (PPAs) using time-dependent density functional theory (TD-DFT). We consider geometries obtained through molecular mechanics and DFT optimizations of the structures, and start the investigations by carrying out basis set and density functional selection studies. Additionally, and due to the large size of the polymers, we take into account convergence in the ECD spectra with the number of monomers in the polymer. The theoretical results are compared to the experimental data available and reasonable agreement is obtained in the majority of the cases.