Demonstration of the Formation of the Caffeine-Dichloromethane-water Emulsion using Quantum Chemistry

Abstract

Researchers have been concerned with the subsequent study of caffeine extraction. The objective of this article was to demonstrate how the caffeinedichloromethane-water emulsion is formed. We use the theory of the electron transfer coefficient (ETC) as the cornerstone of our research. All the simulations of the interactions of the substances involved were calculated with the hyperchem simulator. The emulsion is formed because the ETC = 36,196 of the caffeine-CH2Cl2 interaction is the lowest of the cross-band interactions of the mixture. It will expect massive amounts of caffeine emulsified with CH2Cl2 and water. In conclusion, the gravitational well and the quantum well of caffeine coincide in being the lowest of all the wells calculated. It means that both CH2Cl2 and H2O will not destroy caffeine. That is, caffeine will be kept as a pure substance even after extraction with these two solvents. Although CH2Cl2 extracts more caffeine, due to its low ETC, the product for human consumption can be contaminated.

Analysis on the genotoxicity of glyphosate using the theory of the electron transfer coefficient of quantum chemistry

“…La visualización de las transformaciones químicas ayuda a obtener una comprensión fundamental más profunda sobre cómo se llevan a cabo las reacciones químicas. Esto es de utilidad para calcular los parámetros químicos cuánticos, así como el potencial electrostático de las moléculas, para entender el alineamiento molecular y para calcular el coeficiente de transferencia de electrones (ETC), mismo que ha sido usado en diversas investigaciones (González- Pérez et al, 2014;González-Pérez, 2015;González-Pérez et al, 2016a;.16b;Ahuatzin-Pérez et al, 2016;Balan-Rodríguez et al, 2016;Tejero-Jimenez et al, 2016;González-Pérez, 2017a;2017b;2017c;Vázquez-López et al, 2018;Flores-González et al, 2017;Pérez et al, 2019). El ETC indica el número de veces que el electrón necesita de su fuerza electromotriz natural para pasar del orbital molecular ocupado de más energía (HOMO) de una molécula al orbital molecular no ocupado de más baja energía (LUMO) de otra molécula, en una misma sustancia o entre sustancias diferentes (bandas cruzadas).…”