【摘要】 Al-Ferron配合物的形成是Ferron逐时比色法准确测定聚合氯化铝溶液中铝形态的重要过程,但Al-Ferron配合物的微观结构特性却一直没有被系统地研究。采用密度泛函理论(DFT)计算了Al-Ferron配合物在水溶液中可能存在的八种构型,充分证明了Al-Ferron配合物形态的复杂性。通过比较所有1∶1,1∶2和1∶3配合物的能量,推论出Al-Ferron配合物稳定构型的形成路径。更多还原

【Abstract】 The formation of Al-Ferron complexes is an important process in accurate determination of aluminum(Al)speciation in polyaluminum chloride solution by Ferron timed colorimetric method,whereas the microscopic properties of these complexes have not been investigated systematically.Eight possible configurations of Al-Ferron complexes that may exist in aqueous solution are optimized by density functional theory(DFT)method in this paper.It demonstrates fully the complexity of the species for Al-Ferron complexes in solution.By comparing the calculated energies of eight configurations,the formation pathway of stable Al-Ferron complexes is proposed.更多还原