Hi Sr. Biswajit,
To differentiate kinetically and thermodynamically the product of your reaction, you should start calculating the formation enthalpy of each product! In addiction, you have to calculate the energy for the transition state from the reagent to the procuts. Then you will be able to infer about the control! If some product is more stable but have a big activation energy, it should be controlled by the kinetic! You can search for it in physical chemistry books. To do your calculations, if you want to use DFT, you can search at literature for better functionals (looking for ones that well describes yours chemical system)!
M06 is good functional for prediction of barrier heights in a chemical reaction. Using this, you predict both free energy of activation as well as change of free energy for formation of products.
In addition, to the above - whatever functional you would choose, you should also propose all the possible products. This problem may be unsolvable without strong coupling with experiment
Hi Sr. Biswajit,
To differentiate kinetically and thermodynamically the product of your reaction, you should start calculating the formation enthalpy of each product! In addiction, you have to calculate the energy for the transition state from the reagent to the procuts. Then you will be able to infer about the control! If some product is more stable but have a big activation energy, it should be controlled by the kinetic! You can search for it in physical chemistry books. To do your calculations, if you want to use DFT, you can search at literature for better functionals (looking for ones that well describes yours chemical system)!
- Badges
- Science topic