Systematic quantum-chemical studies of formation and water reactivity of molecular model oxide clusters (A03)

分子模型氧化物簇的形成和水反应性的系统量子化学研究（A03）

• 批准号: 248421214
• 金额: --
• 依托单位: Arbeitsgruppe Theoretische Chemie - Quantenchemie
• 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 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/248421214?language=en
• 关键词: Systematic; quantum; chemical; studies; formation

The study of association and hydrolysis of small to medium-sized Si, Al, and Fe oxide clusters by quantum chemical methods, in collaboration with the synthetic and spectroscopic groups of the CRC, will be continued, while extending the methods to open-shell defects. Thermochemical and kinetic aspects, molecular and electronic structure as well as spectroscopic parameters of intermediates in the initial elementary steps are studied for a) the hydrolysis of strained siloxane, alumoxane and alumosiloxane compounds, b) the controlled non-hydrolytic association of molecular complexes with Si=O units, in comparison with the sol-gel process, and c) iron oxide and siloxide clusters.

与CRC的合成和光谱组合作，通过量子化学方法研究小到中等尺寸的Si，Al和Fe氧化物簇的缔合和水解，将继续进行，同时将方法扩展到开壳缺陷。热化学和动力学方面，分子和电子结构以及光谱参数的中间体在初始的基本步骤进行了研究a）应变硅氧烷，铝氧烷和alumosiloxane化合物的水解，B）与Si=O单元的分子复合物的受控非水解缔合，在比较溶胶-凝胶过程，和c）氧化铁和硅氧簇。