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

开壳 N-杂多环 (C10*) 稳定性和反应性的理论研究

• 批准号: 452209627
• 金额: --
• 依托单位: Heidelberger Institut für Theoretische Studien (HITS)
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2021
• 资助国家: 德国
• 起止时间: 2020-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/452209627?language=en
• 关键词: Theoretical; Investigation; Stability; Reactivity; Open

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.

本项目主要研究N-杂环化合物中性和阳离子单自由基和多自由基的稳定性和反应性。主要目的是建立这些物种的结构-性质关系，并在此基础上推导出设计准则，以及开发计算技术，从选定的分子描述符和拓扑表示中轻松评估新系统。一方面，这些发现将由SFB内部的同事进行实验测试，另一方面，将指导他们随后选择合成和研究的系统。