Zhang, Jian-feng published the artcileQuantum chemical calculation on properties of phenoxy acetic acids depressants, COA of Formula: C10H10O6, the publication is Zhongguo Youse Jinshu Xuebao (2004), 14(8), 1437-1441, database is CAplus.
Quantum chem. of phenoxy acetic acids depressants was studied at B3LYP/6-31G* level by d. functional theory (DFT). The ratio of bond charge d. (¦Ñ(O-H)/¦Ñ(C-O)) for dissociating carboxylic group in each reagent was put out as the judgment for dissociation extent. Frontier orbital energy calculation of the reagents and their corresponding univalence anions approved the traditional theory that mols. in lower ¦¤EHOMO-LUMO has greater reactivity, and that univalence anion in lower HOMO energy causes greater reactivity with active metal ion on the mineral surface. Energy variation between the univalence anion and the mineral surface reveals that such reagents make intensive adsorption on the surface of calcite and diaspore.
Zhongguo Youse Jinshu Xuebao published new progress about 5411-14-3. 5411-14-3 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Ether, name is 2,2-(1,2-Phenylenebis(oxy))diacetic acid, and the molecular formula is C8H17Br, COA of Formula: C10H10O6.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia