N-Heteropolyzyklen als Funktionsmaterialien

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

Subject Area Computational Carbon Chemistry
Dr. Gryn´ova – HITS, HD

Project Description

This project focuses on the stabilities and reactivities of neutral and charged 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 similarity metrics. 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.