Skip to Content
Merck
HomeApplicationsChemistry & SynthesisReaction Design & Optimization

Reaction Design & Optimization

Chemical reaction design and optimization is vital in organic synthesis research. By altering the reaction parameters (catalyst, pH, solvent, temperature, or time), certain outputs (cost savings, purity, selectivity, or yield) can be achieved. In optimizing chemical reactions, flexibility, precision and reproducibility are required of the synthesis tools with which the experiments are carried out. In designing chemical reactions, focus is placed on building a synthetic pathway to a target molecule from commercially available starting materials. A “disconnected approach” is typically taken, where focus is placed on the construction of key bonds. The process is broken down into simple steps, working backwards from the target molecule rather than forwards from the starting material. While many chemists resort to their extensive reaction knowledge to make these synthetic routes, there are now many software tools, such as SYNTHIA™, which allow users to easily analyze custom pathways for known and novel molecules against search criteria.

Several experimental methodologies can be employed in reaction optimization. In a trial and error, or one variable at a time, approach, all experimental inputs are kept constant, except one, to record a certain output. A series of reactions are performed until an optimum is determined. Another variable is then chosen, and the process repeats itself until all inputs have been probed and a set of optimal inputs have been established.

A multi-parameter, or “design of experiments”, approach varies factors simultaneously from their lowest to highest value to find optimal conditions more efficiently. The different combinations are executed in the same set of experiments. Additional experiments are run between low and high factors to determine intrinsic variability. The values can be represented in a cube to illustrate the relations between the factors and the responses. For this optimization process to be successful, attention must be paid to reproducibility by performing the reactions in a systematic manner and controlled framework.

After a viable synthetic pathway to synthesize the target molecule is found countless additional hours are put in to optimize each chemical reaction to make the product better, faster, or more efficient. Utilizing chemical reaction design optimization can lead to scientific breakthroughs more rapidly.

Reaction Optimization Table

Figure 1.Reaction Optimization Table


Related Technical Articles

  • Molecular sieves are crystalline metal aluminosilicates having a threedimensional interconnecting network of silica and alumina tetrahedra. Natural water of hydration is removed from this network by heating to produce uniform cavities which selectively adsorb molecules of a specific size.
  • In collaboration with Materia, Inc., we are pleased to offer six imidazolidinone OrganoCatalysts™.
  • A wide range of NHC ligands are commonly available which exhibit high activities.
  • All of the preformed catalysts used in the kit are air and moisture stable complexes in their commercially available form.
  • KitAlysis High-Throughput Screening Kits provide solution to efficiently identify or optimize suitable catalytic reaction conditions. Chemist can rapidly run 24 unique micro scale reactions in parallel with tailored conditions.
  • See All (116)

Related Protocols

  • Learn how to properly clean your laboratory glassware to improve your lab technique and insure high quality results. The most carefully executed piece of work may give an erroneous result if dirty glassware is used.
  • Acetylene chemistry has been and remains an important constituent element of molecular sciences. Its potential and widespread applications extend from organic synthesis through materials science to bioorganic chemistry. Some examples are enediynes (DNA-cleaving agents), ‘click chemistry’ tools and building blocks. Consequently, it triggers a demand for efficient syntheses of alkynes.
  • Saturated N-heterocyclic building blocks or SnAP Reagents are of growing importance for the convenient synthesis of medium-ring saturated N-heterocycles, including bicyclic and spirocyclic structures. SnAP reagents are stable and readily available and can be coupled with widely available aromatic, heteroaromatic, aliphatic, and glyoxylic aldehydes.
  • A step-by-step protocol guide for KitAlysis Suzuki-Miyaura Cross-Coupling Reaction Screening Kit.
  • The Bode group has developed SnAP (stannyl amine protocol) reagents that cross-couple with aldehydes and ketones to provide one-step access to a wide variety of saturated N-heterocycles.
  • See All (10)

Find More Articles and Protocols





Sign In To Continue

To continue reading please sign in or create an account.

Don't Have An Account?