一种水处理剂:氨基三亚甲基膦酸的Multiwfn研究  

Multiwfn Study on A Water Treatment Agent:amino Trimethylphosphonic Acid

作　　者：徐浩铭 褚玉婷[1] 王朱慧 谢俊峰 严新[1] 陈煜 XU Hao-ming;CHU Yu-ting;WANG Zhu-hui;XIE Jun-feng;YAN Xin;CHEN Yu(Yancheng Institute of Technology,Jiangsu Yancheng 224051;Nantong Food and Drug Supervision and Inspection Center,Jiangsu Nantong 226000,China)

机构地区：[1]盐城工学院,江苏盐城224051 [2]南通市食品药品监督检验中心,江苏南通226000

出　　处：《广州化工》2022年第18期151-153,共3页GuangZhou Chemical Industry

基　　金：盐城工学院横向项目资助(项目编号:YG2022030701);2021年江苏省大学生创新创业项目资助;江苏省产学研项目支持(项目编号BY2021422)。

摘　　要：氨基三亚甲基膦酸(ATMP)是一种常用的水处理剂,其丰富的膦酸基团与重金属有螯合作用,将ATMP与粘土矿物复合得到的材料可以用于重金属离子的吸附。本论文对ATMP进行了Multiwfn研究,为其与重金属离子的相互作用提供理论指导。首先通过高斯软件对ATMP进行结构优化,得到原子电荷和分子的fch文件,然后载入到Multiwfn软件中进行计算。通过对ATMP进行静电势分析、盆分析、平均局部离子化能(ALIE)分析和电子定位函数(ELF)分析,发现膦酸基上的氧原子带较多的负电荷,静电势也主要分布在膦酸基附近,且P=O双键上的氧原子平均局部离子化能较小,另外膦酸基团的氧原子电子离域性高。说明氧原子上的电子更易给出发生亲核反应。Amino-trimethylphosphonic acid(ATMP)is a commonly used water treatment agent.Its rich phosphonic acid groups can chelate with heavy metals.The composite materials of ATMP and clay minerals can be used for the adsorption of heavy metal ions.Multiwfn procedure of ATMP was studied to provide theoretical guidance for its interaction with heavy metal ions.Firstly,the structure of ATMP was optimized by Gaussian software,and the atomic charges,optimization of themolecules and fch file were obtained.Then the fch file was loaded into Multiwfn software for calculation.Through electrostatic potential analysis(ESP),pot analysis,mean local ionization energy(ALIE)analysis and electron location function(ELF)analysis of ATMP,it was found that the oxygen atom on phosphonic acid group had more negative charge.The electrostatic potential was mainly distributed near phosphonic acid group,and the average local ionization energy of the oxygen atom on P=O double bond was lower.In addition,the oxygen atoms of phosphonic acid group had high electron delocalization.This suggested that the electrons on oxygen atoms were more likely to give away nucleophilic reactions.

关 键 词：Multiwfn程序 Gaussian程序 ATMP 

分 类 号：O641.12[理学—物理化学]