关键词: 　硝酸铁, 硝化, 水杨酸甲酯, 量子化学计算

Abstract:

The nitration of methyl salicylate by iron(Ⅲ) nitrate was studied to obtain 3-nitrosalicylate and 5-nitrosalicylate. The effects of reaction time, molar ratio of iron(Ⅲ) nitrate to methyl salicylate, acidity and basicity on the yield and regioselectivity were reported. When the reaction time is 3 h and the molar ratio of iron(Ⅲ) nitrate to methyl salicylate is 2∶3, the yield is the highest. Furthermore, a small amount nitric acid is beneficial to the nitration and the formation of 5-nitrosalicylate, whereas a small amount base is not benefiical to the nitration but to the formation of 3-nitrosalicylate under a strong base condition. The regioselectivity was explained by the quatum chemical computations.

Key words: 　 iron(III) nitrate, nitration,methyl salicylate,quatum chemical computation