Complexity in Pd–Catalyzed Cross-Couplings: Uncovering Competing Catalytic Cycles Through High Throughput Experimentation and Rich Data Analysis of Reaction Outcomes

Description

Lecture abstract: In this Webinar I will discuss the complexity associated with some Pd-catalyzed cross-coupling reactions (e.g. in terms of Pd catalyst speciation and reaction outcomes). I will then describe how we have used the Chemspeed ISYNTH platform, in tandem with other techniques and methods, to examine a complicated Pd-catalyzed cross-coupling involving the reaction of two molecules of a 2-bromo-benzamide derivative to give a N-phenyl phenanthridinone product. The reaction is accompanied by a plethora of side-products, mainly as multiple sites can be activated, including C-Br, C-C, C-N, C-H and N-H bonds. The reaction is a valuable benchmark for understanding complex reaction systems and networks, from either mechanistic, discovery or safety perspectives. Automated high throughput experimentation methods, complemented by using both batch and flow screening technologies, have enabled a relatively broad reaction space to be explored, particularly in terms of reaction temperatures and different solvents over time, despite the reaction being of a heterogeneous nature. Data analysis of the reaction outcomes has allowed us to examine the factors contributing to the variance in product distributions, while revealing associations between solvents and reaction products. Our findings, taken together, offer an alternative approach to the study of topical Pd-catalyzed transformations.

Information about conference:

Home UK Catalysis Hub Events The impact of automation and digital chemistry on catalysis
The impact of automation and digital chemistry on catalysis
When: 2 – 3 November, 11:45 – 17:25 GMT
Where: Online

The UK Catalysis Hub and Centre for Rapid Online Analysis of Reactions (ROAR) are hosting a virtual meeting to discuss the impact of automation and digital chemistry on catalysis.

The discovery, design and optimisation of catalysed reactions are undergoing profound and transformative changes, driven by the growing use of automation/robotics, flow chemistry, and the integration of data and machine learning into workflows. This meeting is designed to allow pioneers and practitioners to share their experiences, followed by time for questions and panel discussions in each of the four focus areas (automation, digital chemistry, chemistry in flow and industry 4.0). The meeting will be virtual over 2 afternoons on 2nd and 3rd November 2022, and it will include contributions from speakers based in both industry and academia, from the UK and abroad, as well as highlighting some of the UK’s facilities open to external users in the UK.

Period	2 Nov 2022 → 3 Nov 2022
Event title	The impact of automation and digital chemistry on catalysis
Event type	Conference
Degree of Recognition	International