Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding
Stuart C. Smith, Christopher S. Horbaczewskyj, Theo F. N. Tanner, Jacob J. Walder, Ian J. S. Fairlamb
Abstract
This review discusses the use of automation for organometallic reactions to generate rich datasets and, with statistical analysis and reaction component parameterisation, how organometallic reaction mechanisms can be probed to gain understanding.
Topics & Concepts
Organometallic chemistryChemistryCatalysisGroup 2 organometallic chemistryAutomationComputational chemistryBiochemical engineeringComputer scienceCombinatorial chemistryNanotechnologyOrganic chemistryEngineeringMoleculeMaterials scienceMechanical engineeringMachine Learning in Materials ScienceComputational Drug Discovery MethodsAsymmetric Hydrogenation and Catalysis