A fresh look at chemical reactions

In modern chemistry, there are many different classifications of chemical reactions based on changes in the essential properties of substances participating in the reaction: changes in the oxidation state of elements, changes in various groups of molecules, etc. In this article, I want to propose a type of classification based not on a finite set of different types of reactions, but on other principles, which, in my opinion, allow making some assumptions about the feasibility and conditions of a particular hypothetical or real chemical reaction.





Currently, more than a hundred million different chemicals are known, most of which are organic, and the exact number of possible chemical reactions is so great that it is a very laborious task to study them all in a laboratory.





The development of computer modeling in many branches of science, in particular in chemistry, the introduction of promising developments in the field of artificial intelligence, neural networks and machine learning can significantly reduce the amount of laboratory research required to solve a particular problem.





The proposed classification is being developed by me for application in machine learning systems and at the moment it may be incomplete and / or inaccurate.





I would also like to note that I am not an expert in the field of chemistry, but only take a great interest in this science as a hobby, therefore unintentional plagiarism and other inaccuracies are possible. The ideas outlined are based solely on my understanding of chemistry, so I will always welcome qualified comments from knowledgeable people on the topic discussed here.





So, the starting point of this little research will be the generally accepted fact that the structure of a molecule is of paramount importance in chemistry. What does the structure consist of? From a mathematical point of view, in the general case, this is a cyclic graph, at the vertices of which there are atoms, and the edges are represented by chemical bonds.





The chemical bond is a very interesting subject. According to general concepts, when a new chemical bond is formed, a certain amount of energy is released, and approximately the same amount of energy is required to break a chemical bond.





In theory, a chemical reaction looks like this: there is a reagent or reagents that, under certain conditions (temperature; pressure; catalyst, etc.) react with each other and form a reaction product or products.





? : , .





, :





, . .









. , , , .





,    , . , , .. .





:  +0R0. +N –N, . , , .. , .





:





(I)   ;





(II)  ;





(III)  .





:









-2, -1 .. o-o .





  ( )    −1, , , +1 ( $SiH_4, B_2H_6$).    , — .





,





, , , . -4 +4, 4 0 -2.





+8R8. -8R8. , , .









, : , .   :





      . . , ,  , , ,  .   .





, :

















, :





 





: , , .





-12R12 ( 12 ).





: ? . ,  , O-H O-C , .





: ?





, .





, , .





, , .





:





0R0 , |N| .





N R.





, .





That's all, if any confirmed research results are obtained, then I will definitely write a continuation of this article.








All Articles