Electrochemical Oxidation of Phenolic Compounds at Boron-Doped Diamond Anodes: Structure-Reactivity Relationships was written by Jiang, Yi;Zhu, Xiuping;Xing, Xuan. And the article was included in Journal of Physical Chemistry A in 2017.Formula: C6H5ClO2 The following contents are mentioned in the article:
Electrochem. oxidation of phenolic compounds using B-doped diamond (BDD) anodes was shown as an effective approach to remove these contaminants from H2O. However, the understanding of the reaction mechanisms of substituted phenolic compounds at the BDD anode remains incomplete. The authors studied the electrochem. oxidation of 12 representative phenolic compounds (with varied substitution groups (e.g., -CH3, -OCH3, -NH2, -Cl, -OH, -COOH, -NO2, -CHO) and positions (-ortho, -meta, and -para)) at the BDD anode. The authors’ anal. shows that unlike previous studies the two parameters, the Hammett constants of the substituents and the highest at. charge on the aromatic ring, fail to adequately describe the reaction rate change when the chem. structures become complicated (i.e., with increased steric effects). Instead, a quant. structure-property relation (QSPR) was established with 26 mol descriptors and using a partial least-squares regression approach. The QSPR anal. shows that the energy gap between the LUMO and the HOMO, ELUMO – EHOMO, which reflects the chem. stability of a mol., is the predominant mol. descriptor determining the reaction rate constant Also, the predicated rate constants agree well with the observed ones. The findings are consistent with previous studies of SnO2 anodes, suggesting that chem. structural parameters such as the MO energies are critical to consider when elucidating and predicating the electrochem. reactivity of phenolic compounds at these nonactive anodes. This study involved multiple reactions and reactants, such as 4-Chlororesorcinol (cas: 95-88-5Formula: C6H5ClO2).
4-Chlororesorcinol (cas: 95-88-5) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications. Organochlorine compounds are lipophylic, meaning they are more soluble in fat than in water. This gives them a high tenancy to accumulate in the food chain (biomagnification).Formula: C6H5ClO2
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics