- A Brief Introduction to Chemical Reaction Optimization
Typical reaction variables that are optimized are also often described as either continuous (in a numeric form, such as temperature or reaction time) or categorical (discrete options, such as solvent or catalyst ligand choice)
- NNN-Ru complexes catalyzed β-methylation of alcohols using . . .
Initially, the methylation of 1-phenyethanol 1a with methanol as the model reaction was carried out to optimize the reaction conditions (Table 1) Since the complex Ru3 containing OMe groups showed the best catalytic activity in N -methylation of amines [30] , Ru3 (1 0 mol%) was selected as the catalyst to explore the reaction conditions
- Convenient and efficient N-methylation of secondary amines . . .
In the present work, we report the development of a rapid, efficient, and solvent-free procedure for the N -methylation of secondary amines under mechanochemical conditions
- A Tale of Two Designs: Comparing Design of Experiment . . .
Once the number of significant variables is narrowed down, an optimization design can be used to fine-tune the reaction conditions [5, 9] When examining the number of organic chemistry publications, only a small percentage report the use of DoE, particularly in studies focused on optimizing the purity [10-13] or yield [14-26] of a compound
- Different methylating agents used for O-methylation of . . .
The methylation potential of dimethyl carbonate was found to be excellent at 120 °C under MW conditions; moreover, alkylation could also occur at the boiling point (∼90 °C) of solvent
- Exploring Optimal Reaction Conditions Guided by Graph Neural . . .
Optimizing reaction conditions is the process of exploring various types of reaction parameters, such as reagent, solvent, base, catalyst, concentration, and temperature The number of their combinations could vary depending on the required parameter ranges
- The application of design of experiments (DoE) reaction . . .
In collaboration with the industrial partners for the project, a DoE optimisation was used to explore the effect of temperature, concentration, reagent loading (carboxylic acid and isocyanide), catalyst loading and solvent on the reaction outcome
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