Our team is trying to elucidate a reaction mechanism between X and Y. Both are organic compounds. What are different ways to approach to the problem. Your suggestion will be of great help.
Dear Gayathri Renganathan in my opinion this topic is too complex to be treated in an RG thread. I may be old-fashioned, but my personal advice would be to go to the library and get a book on "Reaction Mechanisms in Organic Chemistry".
Dear Gayathri Renganathan, theoritically speaking reaction mechanisms are governed essentially by two effects : inductive and mesomery effects. These are accessible by knowing the chemical structure and its functions. Expeimentally, NMR is the most powerfull tool to elucidate the product(s) of a given reaction. Worth to mention the importance of the thermodynamics of reactions before to launch it to see its feasability. My Regards
Dear Gayathri Renganathan in my opinion this topic is too complex to be treated in an RG thread. I may be old-fashioned, but my personal advice would be to go to the library and get a book on "Reaction Mechanisms in Organic Chemistry".
Different methods used to prove a reaction mechanism 1)Kinetic methods: Order of reaction, effect of temperature, solvent, Ionic strength, entropy, enthalpy consideration, kinetic isotopic effect study. Non-kinetic methods:Product identification, testing & trapping of intermediates, isotopic labeling, reaction catalysis study,Cross-over experimental study, physical study such as use of NMR , ESR, Microwave and Raman spectral studies are useful for identification of the intermediates formed in the reaction..
Thanks for your suggestions Abdelkader BOUAZIZ Madhukar Baburao Deshmukh Frank T. Edelmann
To be precise on my question, we are trying to prove the reaction mechanism involved in quantification of a natural product. Any suggestions would be of great help.
Dear Gayathri Renganathan I'm afraid that "reaction mechanism involved in quantification of a natural product" is still too general to give you a qualified answer.
Gayathri Renganathan P.S. There are countless natural products known and hundreds of reaction mechanisms possible. Thus trying to give you an answer without further detailed information is like a lottery!
I agree with you, we are quantifying the amount of triterpenoids.
I think the best comment belong to Prof Madhukar Baburao Deshmukh.
Dear Gayathri Renganathan there are several publications available on RG which might be helpful, e.g.
Article Triterpenoids
Poster Sensitive HPLC Method for Triterpenoid Analysis Using Charge...
Frank T. Edelmann all your answers are greatly appreciated, I will try on these definitely.
Currently, the molecular modeling is often used to elucidate the reaction mechanisms!
Thanks for sharing Safia Taleb . Can you brief or specify the computational tool for elucidating the mechanism. Your answer will be insightful.
I am an experimental researcher
I will share your question with a colleague in the modeling field
What mechanism? Whether to identify all intermediate steps or focus on the main reaction and describe it from the point of view of kinetics and thermodynamics?
Dear Mirosław Grzesik you are absolutely right asking "What mechanism?". The term "quantifying the amount of triterpenoids" has not really much to do with reaction mechanisms. There are many open questions...
Mirosław Grzesik Yes for identifying all intermediates in the formation of carbonium ion complex.
@ Gayathri Renganathan
Thanks so much Asmaa Mostefaï for your response :
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"To prove a reaction mechanism theoretically, there are two approaches; the first one consist on the application of the transition state theory to identify the stationary point( reacts, transition state , intermediates and products énergies). in this case the location of transition states( énergies and geometries) is with very great importance. the second approache is the prediction of the reactional sites by calculation of reactivity indices, such us: Fukui indices.... it is important to choose the appropriate population analysis and basis sets."
Methods to prove a reaction mechanism includes Kinetics to determine the order of reaction to indicate species involved in slow and fast step of the reaction , Effect of the structure to determine type of reaction SN1,SN2 , Effect of solvent to determine nature of intermediate , Effect of incoming group, effect of leaving group, Isotopic effect, stereochemical studies to decide SN1, SN2 & SNi reactions.
Dear Gayathri Renganathan have you been satisfied with the previous answers and did they adequately answer your question? If yes, it would be polite and a good habit on RG to recommend those answers.
Besides, you can easily find publications on the topic organic reaction mechanisms right here on RG, e.g.
Chapter Introduction to Organic Reaction Mechanisms
Article Organic Reaction Mechanisms
Book Investigating Organic Reaction Mechanisms
Article Organic Reaction Mechanisms · 2017
Unfortunately, many of these articles are not publicly available as full texts, but you can request them from the authors. Normally they will respond right away.
Frank T. Edelmann All the answers were helpful. I'm new to RG. Your advice is considerate. Thanks for sharing these articles. I'll update once we arrive at the results.
I recommend NMR and FTIR methods. Perform these tests for both X and Y as well as the reaction product. Finally, compare the NMR and FTIR spectra of X and Y with the product. In this way you can check which bonds or which functional groups of X and Y have changed and the product has formed.
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