Structure oriented library design in gas phase oxidation catalysis

Structure oriented screening techniques are discussed with regard to their usefulness and applicability in catalyst screening in research projects with different degrees of exploratory character. Structure oriented screening approaches were applied to build libraries for two target reactions in two case studies presented in this paper one challenging exploratory ammon-oxidation reaction for the conversion of C6-feedstocks to adipodinitrile precursors with currently no relevant useful materials and no technical solution known. In this study the structure driven approach helped to identify lead structures for the conversion. The second case study focuses on the oxidation of acrolein and methacrolein to the corresponding unsaturated acids. Here technical catalyst candidate materials are known and are applied in the actual industrial applications. Therefore, the focus of the second case study is to find a superior material or alternative candidate materials with improved properties with this research strategy. For both case studies the effectiveness of the structure based approach is evaluated and put into perspective with state of the art library design and research strategies in high throughput experimentation and combinatorial catalysis.