Ab-Initio Calculation of Properties and Reactions in Ground and Excited States (Q04)

基态和激发态性质和反应的从头计算 (Q04)

• 批准号: 283789220
• 金额: --
• 依托单位: Abteilung für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/283789220?language=en
• 关键词: Ab; Initio; Calculation; Properties; Reactions

The project focuses on the systematic quantum chemical investigation of structure, properties and reactivity of monomer building blocks in order to contribute to the well-directed functionalization of soft matter. The research tasks range from the investigation of reactions for the synthesis of sequentially controlled polymers and covalent organic frameworks (COFs) to the investigation of optical and catalytic properties of building blocks in polymer-dye-conjugates and metallopolymers, respectively.

该项目的重点是对单体结构单元的结构、性质和反应性进行系统的量子化学研究，以促进软物质的定向功能化。研究任务范围从顺序控制的聚合物和共价有机框架（COFs）的合成反应的调查的光学和催化性能的聚合物-染料-共轭物和金属聚合物中的积木的调查，分别。