Oxo frameworks in molecular compounds - Early stage modelling, tailored structural motifs for novel materials and water reactivity (A04)

分子化合物中的氧代框架 - 早期建模、新型材料和水反应性的定制结构图案 (A04)

• 批准号: 248421831
• 金额: --
• 依托单位: Arbeitsgruppe Koordinationschemie / Katalyse
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/248421831?language=en
• 关键词: Oxo; frameworks; molecular; compounds; Early

The project aims at (i) gathering information on the early stages of oxide formation, (ii) modelling the behaviour of certain units inherent to more extended oxides (defect formation and dissolution events), and (iii) generating precursors for novel materials. It will thus utilise molecular synthesis to create well-defined silicate frameworks that incorporate iron or aluminium atoms targeting both molecular cut-outs of known solids but also novel structural motifs and electronic situations. Progressing towards goals (i-iii) in the next step the reactivity of the envisaged compounds in contact with water, protons and hydroxide will studied. Beyond that, their properties as “ligands“ for cations (mineral mimicking) will be tested.

该项目的目的是（一）收集氧化物形成早期阶段的信息，（二）模拟更广泛的氧化物所固有的某些单元的行为（缺陷形成和溶解事件），以及（三）产生新材料的前体。因此，它将利用分子合成来创建明确定义的硅酸盐框架，这些框架包含铁或铝原子，这些铁或铝原子既针对已知固体的分子切口，也针对新的结构基序和电子情况。朝着目标（i-iii）前进，在下一步中，将研究所设想的化合物与水、质子和氢氧化物接触的反应性。除此之外，还将测试它们作为阳离子“配体”（矿物模拟）的特性。