In the present paper we described the oxidation of 2-butanol as a representative of secondary aliphatic alcohols. The oxidizing system FeCl₃-H₂O₂ was used. A kinetic study of the oxidation reaction has been carried out. Different substituted pyrazines and pyrazoles, namely 2-pyrazinecarboxylic acid (PCA), 5-methyl-2-pyrazinecarboxylic acid (5MPCA), 2-methylpyrazine (2MPZINE), 3-(trifluoromethyl)pyrazole (3TFMPZOLE), 3-methylpyrazole (3MPZOLE) and 1-methylpyrazole (1MPZOLE) were added as cooperating ligands in aqueous solutions. DFT based calculations were also used in order to evaluate the different results obtained. Addition of PCA, 5MPCA and 3TFMPZOLE led to a better reaction performance, while the other ligands led to lower accumulation of products than the reaction without additives. Performed DFT studies suggested that the metal-ligand π-backbonding might be responsible for the reaction activity increase, while ligands more strongly bonded to Fe make it more difficult the access to the metal, leading to lower yields.

在本文中，我们描述了作为仲脂肪醇代表的 2-丁醇的氧化。氧化体系 FeCl ₃ -H ₂ O ₂被使用。已经进行了氧化反应的动力学研究。不同取代的吡嗪和吡唑，即2-吡嗪羧酸（PCA）、5-甲基-2-吡嗪羧酸（5MPCA）、2-甲基吡嗪（2MPZINE）、3-（三氟甲基）吡唑（3TFMPZOLE）、3-甲基吡唑（3MPZOLE）和 1-甲基吡唑 (1MPZOLE) 在水溶液中作为配合配体加入。还使用基于 DFT 的计算来评估获得的不同结果。PCA、5MPCA 和 3TFMPZOLE 的加入导致更好的反应性能，而其他配体导致产物的积累比没有添加剂的反应低。进行的 DFT 研究表明金属-配体 π-反键可能是反应活性增加的原因，