Does there exist a mathematical model of isomerism? (a model which is capable of predicting, for given circumstances, the re-arrangement that is going to occur, e.g. Demjanov, Wagner-Meerwein etc.).

The goal is to:

  • understand how a geometrical structure of a molecule changes for isomers
  • understand under what conditions certain geometrical structure of one molecule is transformed into a different geometrical structure of an isomer
  • which geometrical isomer structures are impossible to exist
  • $\begingroup$ Try graph theory. $\endgroup$
    – Dissenter
    Jul 28 '14 at 18:21
  • $\begingroup$ It helps if you are more specific. Technically speaking any quantum chemical theory can predict relative energies of isomers. $\endgroup$
    – Greg
    Jul 30 '14 at 16:16
  • $\begingroup$ @Greg, I clarified my question a bit, so that it is now more descriptive. $\endgroup$
    – tesgoe
    Jul 30 '14 at 21:41
  • 1
    $\begingroup$ It is still very vague. "Any QChem theory predicting energy and PES, qualitatively or quantitatively" is a correct answer. Also note, isomerization is a reaction (geometry change) while isomerism is a relationship between two (several) structures. There are a bunch of different type of isomer relationship (and theory describing them), many of them are not associated with any transformations between them. Also this question technically covers isomerism of organic compounds as well as phase transformations of inorganic solids or nanoparticles. It is extremely wide range. $\endgroup$
    – Greg
    Jul 31 '14 at 3:47
  • $\begingroup$ @Greg, I am now referring to isomerism instead of isomerization. As for the second part of your comment, doesn't there exist a theory, e.g. one based on group theory / topology, which would cover both organic compounds and inorganic solids (and nanoparticles)? If not, I would be interested to know the relevant theories for these three cases. $\endgroup$
    – tesgoe
    Jul 31 '14 at 8:38

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