乙二胺四乙酸和乙二胺四亚甲基膦酸清除铁垢性能的量子化学计算  

The Quantum Chemistry Calculation of the Iron Scale Cleaning Performance of Ethylenediaminetetraacetic Acid and Ethylenediaminetetramethylenephosphonic Acid

作　　者：赵晓洋[1,2] 唐静 刘伟[1] 肖信[2] 南俊民[2] ZHAO Xiaoyang;TANG Jing;LIU Wei;XIAO Xin;NAN Junmin(Department of Environmental Engineering, Henan Polytechnic Institute, Nanyang 473009, China;School of Chemistry, South China Normal University, Guangzhou 510006, China)

机构地区：[1]河南工业职业技术学院环境工程系,南阳473009 [2]华南师范大学化学学院,广州510006

出　　处：《华南师范大学学报（自然科学版）》2020年第3期35-41,共7页Journal of South China Normal University(Natural Science Edition)

基　　金：广东省自然科学基金项目(2019A1515012028)。

摘　　要：采用密度泛函的B3LYP方法,对所有原子采用DEF2-TZVP基组,以水为溶剂,计算了配合物分子Fe(EDTA)^-和Fe(EDTMP)^-的几何结构、轨道和空间位阻,分析了二者溶垢能力差异的原因.结果表明:配合物为低自旋态的六配位八面体结构,EDTA与Fe^3+的结合能大于EDTMP的;EDTA由于羧基形成离域π键,加强了配位键的电子离域程度,而EDTMP的膦酸基只有σ键,从而使Fe(EDTA)^-配位键的共价作用比Fe(EDTMP)^-的强;Fe(EDTMP)^-中膦酸基之间存在空间位阻效应,也不利于EDTMP与Fe^3+的结合.The molecular geometry,orbit and steric hindrance of the complexes of Fe(EDTA)^-and Fe(EDTMP)^-were calculated using the B3LYP method of density functional theory.The DEF2-TZVP basis set was used for all atoms and water was used as the solvent.The reasons for the difference in dissolving scale ability were analyzed.The results show that the complex is a low-spin six-coordinate octahedral structure.The binding energy of EDTA to Fe^3+ions is greater than that of EDTMP.The delocalizedπbond of the carboxylic acid group of EDTA strengthens the electron delocalization of coordination bonds for complexes,which makes the covalent interaction of Fe(EDTA)^-coordination bond stronger than that of Fe(EDTMP)^-,whereas the phosphonic acid group of EDTMP has onlyσbond.The steric hindrance effect between phosphonic acid groups of Fe(EDTMP)^-is also not conducive to the combination of EDTMP and Fe^3+ion.

关 键 词：EDTA EDTMP 铁垢 清洗 量子化学 

分 类 号：O641[理学—物理化学]