Theoretical Description and Computational Prediction of Molecular Properties of N-Heteropolycycles (B01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 281029004

We will develop methods for the theoretical description of polaritons and their photochemistry and contribute to the evaluation of theoretical methods for the description of N-heteropolycycles (N-HPCs) on metal surfaces. Using quantum chemical electronic structure methods, we will predict relevant molecular properties and guide synthetic efforts of N-HPCs with a special emphasis on open-shell radicals and diradicals. Together with the spectroscopy groups of the CRC, we will turn to the investigation of non-linear optical properties of N-HPCs, such us circular dichroism, second-higher harmonic generation and two-photon absorption properties.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1249: N-Heteropolycycles as Functional Materials
• Applicant Institution: Ruprecht-Karls-Universität Heidelberg
• Project Head: Professor Dr. Andreas Dreuw