Reactions, Information, and Molecular Structure

There is additional information to address at the Angstrom scale. It was stated that several properties are conserved in a reaction eneigy, mass, charge, and atom identity. Electronic structure is not one of them, fortunately. A reactant and product accordingly express different facts and data information. We look briefly at how information changes in the statistical sense. 

Reaction 1 describes a diketone-enol tautomerization, whereas 2 and 3 are Cope rearrangements discussed in second-year chemistry courses and beyond. It is important that information in the statistical sense differs for the left and right sides because the atom-bond bond networks predicate different collision sequence possibilities. 

One appeals to the Chapter 6 methods that treat compounds as Brownian computers. An organic molecule is composed of atom-bond-atom units C-H, C=C, and so on, and communicates via collisions. A nearest-neighbor random (thermal) walk over each formula graph identifies the possible electronic messages, for example, for 2,4-pentanedione 

Chemical Thermodynamics and Information Theory with Applications 

It was shown in Chapter 6 that the contrasts among molecules are most acute concerning mutual information and energy dispersion. Following the same approach, reduced descriptors for the states can be constructed using ethane data for a baseline, for example  

---