2023 PREDICTIVE CHEMISTRY

 

 

BALANCING CHEMICAL REACTIONS PLAYLIST

https://www.youtube.com/watch?v=-UDBrWJufZ4&list=PLytGGifnD9dVkDrGRsmtnBC7r2iRlu4e6

 

 

OPEN SOURCE TOOLS FOR PREDICTING REACTIONS
 

1. Reaction Prediction Network (RXN)

   • Description: RXN is a free online tool that uses machine learning to predict the products of organic reactions. It can also predict the thermodynamics and kinetics of reactions.

   • URL: RXN
      

2. AiZynthFinder

   • Description: AiZynthFinder is a free open-source software that can be used to plan retrosynthetic routes. It can also predict the thermodynamics and kinetics of reactions.

   • URL: AiZynthFinder
      

3. MarvinSketch

   • Description: MarvinSketch is a free open-source software for drawing and manipulating chemical structures. It can also calculate the thermodynamics and kinetics of reactions.

   • URL: MarvinSketch
      

4. ChemDoodle

   • Description: ChemDoodle is a free and paid web-based tool for drawing and manipulating chemical structures. It can also calculate the thermodynamics and kinetics of reactions.

   • URL: ChemDoodle
     
      

THERMODYNAMICS AND KINETICS DATABASES
 

1. NIST Chemistry WebBook

   • Description: The NIST Chemistry WebBook is a free online database that contains thermodynamic and kinetic data for a variety of chemical substances and reactions.

   • URL: NIST Chemistry WebBook
      

2. Burkholder's Kinetics Database

   • Description: Burkholder's Kinetics Database is a free online database that contains kinetic data for atmospheric gas-phase reactions.
      

3. RMG-Py

   • Description: RMG-Py is a free open-source software for generating reaction mechanisms and predicting the kinetics of chemical reactions.

   • URL: RMG-Py

 

 

TIPS FOR PREDICTING REACTIONS

​

To decide which reactions are more likely to occur if multiple reactions are possible in organic chemistry, you need to consider the following factors:
 

• Thermodynamics: Thermodynamics tells us whether a reaction is spontaneous or not. A spontaneous reaction is one that has a negative change in Gibbs free energy (ΔG). The more negative the ΔG, the more spontaneous the reaction.
   

• Kinetics: Kinetics tells us how fast a reaction occurs. The rate of a reaction is determined by the activation energy of the reaction. The lower the activation energy, the faster the reaction.
   

• Steric factors: Steric factors refer to the spatial arrangement of the atoms in a molecule. Steric factors can hinder or promote a reaction. For example, a bulky group can block the approach of a reactant molecule, slowing down the reaction.
   

• Solvent: The solvent can also affect the rate and outcome of a reaction. For example, a polar solvent can stabilize polar intermediates, while a nonpolar solvent can stabilize nonpolar intermediates.
   

• Alcohols can dehydrate to form alkenes. However, the reaction is slow without a catalyst. Adding a strong acid catalyst will lower the activation energy of the reaction and increase the rate.
   

• Alkenes can undergo epoxidation to form epoxides. However, the reaction is slow without a catalyst. Adding a metal catalyst, such as peracetic acid, will lower the activation energy of the reaction and increase the rate.
   

• Alkenes can undergo addition reactions. For example, alkenes can add hydrogen to form alkanes, or they can add bromine to form dibromoalkanes. The rate of the addition reaction will depend on the type of alkene, the type of reagent, and the solvent.
   

• Aromatic compounds can undergo electrophilic aromatic substitution reactions. For example, benzene can react with chlorine to form chlorobenzene, or it can react with nitric acid to form nitrobenzene. The rate of the electrophilic aromatic substitution reaction will depend on the type of aromatic compound, the type of electrophile, and the solvent.
   

By understanding the factors that affect the rate and outcome of reactions, chemists can design and develop new processes for synthesizing organic compounds.

​
 

REACTION PREDICTION USING ARTIFICIAL INTELLIGENCE 2023 --RESOURCES

 

• RXN for Chemistry: https://rxn.ai/ An AI-powered platform for chemists to design and predict chemical reactions.
   

• Syntelly — AI for chemistry: https://syntelly.com/ An AI-powered platform for chemistry synthesis planning.
   

• AI for chemistry - ChemIntelligence: https://chemintelligence.com/ A provider of AI-powered solutions for chemistry research and development.
   

• A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data | Journal of Cheminformatics | Full Text: https://doi.org/10.1186/s13321-019-0337-y A paper describing a novel deep learning framework for reaction prediction.
   

• How researchers used AI to predict reaction | deepmatter® Group Plc: https://deepmatter.com/blog/how-researchers-used-ai-to-predict-reaction An article describing how researchers at deepmatter® Group Plc used AI to predict the outcome of chemical reactions.
   

• Artificial intelligence in reaction prediction and chemical synthesis - ScienceDirect: https://www.sciencedirect.com/science/article/pii/S0956599620302370 An article providing a comprehensive overview of the use of artificial intelligence in reaction prediction and chemical synthesis.
   

• PerkinElmer | For The Better: https://www.perkinelmer.com/ A leading global provider of analytical instruments, software, and services.
   

• MilliporeSigma | Life Science Products & Service Solutions: https://www.sigmaaldrich.com/ A leading global provider of life science products and services.
   

• MolSSI – The Molecular Sciences Software Institute: https://molSSI.org/ A research institute that develops and distributes open-source software for molecular simulation.