Abstract
AbstractA HOT‐CAT (homogeneous thermal catalysis) screen using microwave‐heating and quantitative NMR (qNMR) analysis has been developed for identification and comparison of catalyst activity in homogeneous metal‐based catalysis. The hydration of terminal alkynes to ketones or aldehydes served as a model reaction in this proof‐of‐concept study. Key aspects of the screen are the use of a high‐temperature setting (e. g., 160 °C) at a fixed, short reaction time (e. g., 15 min) for all samples. Analysis of crude reaction mixtures by a standardized, quantitative 1H NMR protocol gives a comprehensive picture of catalyst chemo‐ and regioselectivity, which permits broad comparisons and the discovery of non‐target reactivity. For catalytic alkyne hydration, data for 105 runs involving 81 catalyst systems with 15 different metals is presented. The activity of all established catalyst systems was reproduced, and new catalyst systems with Markovnikov hydration selectivity were discovered and applied to preparative runs, namely Cu2O−CSA (CSA=camphorsulfonic acid), Co(OAc)2−tetraphenylporphyrin−CSA and [IrCl(COD)]−CSA.
Highlights
Considering the model reaction reaches a satisfactory product yield. (V) The new large number of independent variables and parameter settings, catalyst system is applied to a selection of diversely cofunctionalized substrates, with parameter settings optimized for 42 the model substrate, and product yields are recorded as
We wish to explore a generalized, systematic activity screening that can be applied to any type of potential alkyne hydration catalysts, and which will provide information on the relative activity and selectivity of each catalyst
Differing ent HOT-CAT approach for catalyst systems will be compared by activity and selectivity, catalysis screening, where catalytic reactions are screened in a based on a standardized experimental procedure
Summary
Discovery and Comparison of Homogeneous Catalysts in a Standardized HOT-CAT Screen with Microwave-Heating and qNMR Analysis: Exploring Catalytic Hydration of Alkynes. A HOT-CAT (homogeneous thermal catalysis) screen using micro- chemo- and regioselectivity, which permits broad comparisons wave-heating and quantitative NMR (qNMR) analysis has been and the discovery of non-target reactivity. For catalytic alkyne developed for identification and comparison of catalyst activity hydration, data for 105 runs involving 81 catalyst systems with 16 in homogeneous metal-based catalysis. The activity of all established terminal alkynes to ketones or aldehydes served as a model catalyst systems was reproduced, and new catalyst systems reaction in this proof-of-concept study. G., 160 °C) at applied to preparative runs, namely Cu2OÀ CSA Sulfonic acid), Co(OAc)2À tetraphenylporphyrinÀ CSA and [IrCl Analysis of crude reaction mixtures by a standardized, quantita- (COD)]À CSA. Introduction the de novo search for a catalyzed reaction can be inherently complex, even for a predefined target transformation.[2a,5]
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