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

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 234149247

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.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1109: Understanding of Oxide/Water Systems at the Molecular Scale: Structural Evolution, Interfaces and Dissolution
• Applicant Institution: Humboldt-Universität zu Berlin
• Co-Applicant Institution: Technische Universität Berlin
• Project Head: Professor Dr. Martin Kaupp