Stereochemical and thermodynamic analysis of functionalized chocolate molecules and their derivatives: Applications in food and molecular chemistry

Theobromine contains several psychoactive chemicals such as Phenylethylamine, Theophylline, and Tele-methylhistamine that it dramatically impacts blood pressure and sugar levels. Theobromine is an isomer of theophylline, which is a bitter alkaloid of the cacao plant and it is used as heart stimulant instigating the body to naturally produce fat-burning hormones. Pharmaco-toxicological and clinical studies with psychoactive chemicals show that digestion of a substantial amount of the product induces greater alertness or feelings of contentment.

In this paper, biophysical and pharmacokinetic modeling on the chocolate molecules and their derivatives has been performed by computational and theoretical methods. The commercial programs and freewares such as Avogadro and Chemcraft have been used in an effort to discover the optimal method and to compute the enthalpy of each product. This research utilizes computational optimization theory, DFT, that can determine the physical and chemical properties of the molecules as well as the efficiencies. Optimization configuration energies were collected for all the chocolate molecules to compare chemical compounds’ stability.