Dear All,
Could you suggest me a freeware program to predict the products of a chemical reaction, please ?
Regards,
Akin KARCI, PhD
Dear Akin,
Unfortunately, there is no quantum mechanics or molecular mechanics or both that can predict products for a chemical reaction. For example, if reactants A and B react each with other different products can be obtained under different conditions. You should take into consideration the simple interactions between the molecules and quantum mechanical for all the aspects concerning the molecule itself and complex interactions. knowing the principal parameter that could describe a system such as pressure and temperature is not going to good prediction of the reaction although with the use of molecular mechanics (MM2, MM3) and quantum mechanics methods such as ab initio, DFT and semi-empirical methods. From my experience the time needed to unravel a certain reaction mechanism (kinetics & thermodynamics) using DFT or ab initio is several months.
Hoping this will be helpful,
Rafik
Dear Larissa,
Thank you for your suggestion. The Scifinder and Reaxys require a username and password to log in. I was looking for a free program or open data source through which I could check some chemical reactions.
Dear Akin,
Beside the Scifinder and Reaxys there is a source with free trial access Spresi.com.
You should only fill the form to get username and password for 7-day demo account.
You will able to check your reactions through it.
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