Density functional theory was used to investigate the interactions of caffeine (CAF) with various reactive oxygen species (ROS).
Radical adduct formation (RAF), hydrogen atom transfer (HAT), single electron transfer (SET), sequential electron proton transfer (SEPT), and proton coupled electron transfer (PCET) were all studied as reaction mechanisms (PCET).
For CAF reactions with •OH, O2•, ROO•, and RO• radicals, the SET, SEPT, and PCET processes have been ruled out. Caffeine was discovered to be ineffective at directly scavenging O2• and •OOCH3 radicals, as well as other alkyl peroxyl radicals. Regardless of the polarity of the environment, CAF’s overall reactivity toward •OH was found to be diffusion-controlled, confirming CAF’s superior •OH scavenging activity.
The major mechanism involved in CAF’s direct ROS scavenging activity has been identified as RAF. The present calculations’ accuracy is supported by their outstanding match with available experimental data.
Chemical reactivity of Caffeine with oxygen
Self-decomposition processes of hydrogen peroxide, which is used as an oxidant in the photo-Fenton treatment, produce oxygen in the caffeine aqueous solutions. The contribution of the stoichiometric concentration that reacts with the organic matter ([H2O2]0 = 2.0 mM) and the excess of oxidant that decomposes to oxygen through radical mechanisms, according to a ratio of 0.8164 mmol H2O2 mg-1 O2, would be the total concentration of hydrogen peroxide used in the treatment. Because there is no excess of oxidant at concentrations lower than [H2O2]-0 = 2.0 mM, oxygen is not emitted. Furthermore, the ferrous ion catalyst is confirmed to be oxidised to ferric ion and then regenerated to ferrous ion.
When the concentration of [H2O2]-0 = 2.0 mM is exceeded, oxygen is released into the water, confirming that the catalyst is still a ferric species that does not regenerate. The time it takes for oxygen to be produced varies on the catalyst concentration used in the oxidation, indicating that the maximum oxygen generation rates are obtained when [Fe]-0 = 10.0 mg L-1 is utilised. As the hydrogen peroxide is used, the maximum concentration of oxygen in the water decreases until it reaches a constant amount. The stages of oxygen generation and decrease are corrected to zero-order kinetics, and the kinetic constants are estimated as a function of catalyst concentration:
Formula of caffeine
Caffeine, also known by its IUPAC name 1, 3, 7-Trimethylpurine-2,6-dione, is an organic compound that is on the World Health Organization’s list of the World’s Most Essential Medicines. It is also a popular stimulant and is a part of the widely consumed beverage coffee.
Caffeine is a chemical compound with the formula C8H10N4O2 with a molar mass of 194.19 g mol-1.
A pyrimidinedione (6-member ring with 2 nitrogen atoms) and an imidazole (5-member ring with 2 nitrogen atoms) ring are fused to form the molecule, which is a typical natural alkaloid. In the typical representations for organic compounds, its chemical structure can be expressed as follows.
Caffeine is found in 16 distinct species, with coffee (Coffea arabica and Coffea canephora) and tea plants being the most common. It’s also found in guarana seeds and yerba mate leaves.
Caffeine is mostly obtained from a variety of plants that are specifically grown for that purpose. Caffeine content in tea or coffee leaves is estimated to be no more than 5%. Caffeine is isolated using organic solvents, and a high-pressure extraction is used to extract the highest amount of caffeine feasible.
Caffeine and oxygen
Caffeine
Caffeine has a stimulating effect on the body that few people are unaware of. We have a choice, and we opt for caffeinated drinks for a reason. Caffeine is the most widely utilised psychoactive substance on the planet. It is consumed by the majority of individuals on a regular basis, and study is being conducted into its health advantages and consequences.
Caffeine is something we all love, but what exactly is it? The chemical name for 1,3,7-trimethylxanthine is caffeine. Caffeine is refined into an exceedingly bitter white powder that gives soft drinks their characteristic flavour. The word “caffeine” is derived from the German kaffee and the French café, both of which imply “coffee.”
Oxygen
Oxygen is an element displayed by the symbol O, and atomic number 8.It is a necessary component of human survival. Medical oxygen therapy can be used to address low oxygen levels. Treatment with oxygen increases blood oxygen levels while also lowering blood flow resistance in the sick lung, resulting in a reduction in cardiovascular strain in an effort to oxygenate the lungs.
Emphysema, pneumonia, certain cardiac illnesses (congestive heart failure), certain disorders that induce elevated pulmonary artery pressure, and any disease that affects the body’s ability to take up and use gaseous oxygen are all treated with oxygen treatment. Under normobaric or hyperbaric conditions, a higher level of oxygen than ambient air (hyperoxia) can be introduced.
Conclusion
Density functional theory was used to investigate the interactions of caffeine with various reactive oxygen species. Self-decomposition processes of hydrogen peroxide, which is used as an oxidant in the photo-Fenton treatment, produce oxygen in the caffeine aqueous solutions. The contribution of the stoichiometric concentration that reacts with the organic matter and the excess of oxidant that decomposes to oxygen through radical mechanisms, according to a ratio of 0. 0 mM is exceeded, oxygen is released into the water, confirming that the catalyst is still a ferric species that does not regenerate. As the hydrogen peroxide is used, the maximum concentration of oxygen in the water decreases until it reaches a constant amount. The stages of oxygen generation and decrease are corrected to zero-order kinetics, and the kinetic constants are estimated as a function of catalyst concentration.