Theoretical Investigation of Stability and Reactivity of Open-Shell N-Heteropolycycles (C10*)

• Subject Area: Organic Molecular Chemistry - Synthesis and Characterisation
• Term: from 2021 to 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 281029004

This project focuses on the stabilities and reactivities of neutral and cationic mono- and polyradicals of N-heteropolycycles. The principal aims are to establish the structure-property relationships for these species and on their basis deduce the design guidelines, as well as to develop computational techniques for facile assessment of new systems from selected molecular descriptors and topological representations. These findings will, on one hand, be tested experimentally by the colleagues within the SFB and, on the other, will guide their subsequent choice of systems to synthesise and investigate.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1249: N-Heteropolyzyklen als Funktionsmaterialien
• Applicant Institution: Ruprecht-Karls-Universität Heidelberg
• Project Head: Dr. Ganna Gryn`ova