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采用密度泛函理论计算了一系列黄药捕收剂的几何构型和电子结构,利用最高占据分子轨道能量、自然布局分析电荷、电负性和绝对硬度等参数判断黄药捕收剂的浮选性能.研究结果表明:黄药阴离子是浮选溶液中的活性成分,键合原子为C—S单键中的S原子.最高占据分子轨道能量可较好地解释直链黄药(C1~C6)的浮选性能随碳链增长而增强的现象.在黄药同分异构体中,与极性基相连的碳原子上支链越多,烷基给电子诱导效应越强,该异构体的捕收活性越强.黄药同分异构体(C3~C5)的捕收活性顺序为:叔烃基黄药>仲烃基黄药>异烃基黄药.
The geometrical configurations and electronic structures of a series of xanthate collectors were calculated by using density functional theory. The highest occupied molecular orbital energy, natural layout analysis of charge, electronegativity and absolute hardness were used to determine the floatation of xanthate collector The results show that the anion of xanthate is the active component in the flotation solution and the bonding atom is the S atom in the C-S single bond.The highest occupied molecular orbital energy can explain the stability of the linear xanthate (C1 ~ C6) flotation performance increased with the increase of carbon chain phenomenon.In the xanthophyll isomers, the polarity of the carbon chain attached to the more branches, the more the electronic effect of the alkyl to induce the difference The higher the activity of the catalysis, the order of catching activities of the isomers (C3-C5) of xanthate is: tertiary hydrocarbyl xanthate> secondary hydrocarbyl xanthate> iso-alkyl xanthate.