Yarkova, T. A. published the artcileQuantum-Chemical Prediction of the Redox Properties of Humic Acids, COA of Formula: C11H16O2, the main research area is humic acid antioxidant HOMO adsorption energy electrophilicity.
A comparative anal. of the reactivity indexes of the model structure of humic acids (HAs) and a number of antioxidants was carried out based on the results of quantum-chem. calculations performed using the d. functional theory (DFT) b3lyp/6-31g(d,p) method. With the use of 15 compounds as an example, it was found that the electronegativity index χ linearly correlates with the energy of the LUMO (ELUMO), R2 = 0.977. HAs (ELUMO = -2.52) are located close to mol. oxygen (ELUMO = -3.07), and this fact indicates a high electronegativity of these natural compounds It was proposed to evaluate the antioxidant ability of the organic matter of HAs by the adsorption energy of mol. oxygen. By determining the local min. of O2 sensing energy in different sections of HAs using the pm6 quantum chem. method, it was established that oxygen is adsorbed by a hydroxyl group with the energy ΔEads = -70 kcal/mol. This allows the highly reactive organic part of HAs to inhibit mol. oxygen in oxidation processes.
Solid Fuel Chemistry published new progress about Adsorption energy. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, COA of Formula: C11H16O2.
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem