聚合氯化铝Al13模型化合物的量子化学计算

居学海; 赵天生; 翟锦库

环境化学

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居学海, 赵天生, 翟锦库. 聚合氯化铝Al13模型化合物的量子化学计算[J]. 环境化学, 2006, 25(4): 395-399.

引用本文:

居学海, 赵天生, 翟锦库. 聚合氯化铝Al13模型化合物的量子化学计算[J]. 环境化学, 2006, 25(4): 395-399.

JU Xue-hai, ZHAO Tian-sheng, ZHAI Jin-ku . QUANTUM CHEMICAL CALCULATION ON MODEL COMPOUNDS OF THE Al13 POLYMERS IN PAC[J]. Environmental Chemistry, 2006, 25(4): 395-399.

Citation:

JU Xue-hai, ZHAO Tian-sheng, ZHAI Jin-ku . QUANTUM CHEMICAL CALCULATION ON MODEL COMPOUNDS OF THE Al13 POLYMERS IN PAC[J]. Environmental Chemistry, 2006, 25(4): 395-399.

聚合氯化铝Al13模型化合物的量子化学计算

1.
南京理工大学化学系, 南京, 210094;
2.
宁夏大学能源化工重点实验室, 银川, 750021;
3.
郑州大学化学系, 郑州, 450052
基金项目:
南京理工大学科技发展基金(XKF05014)

引进人才科研启动基金资助课题.

QUANTUM CHEMICAL CALCULATION ON MODEL COMPOUNDS OF THE Al13 POLYMERS IN PAC

1.
Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China;
2.
Key Laboratory of Energy Resources & Chemical Engineering, Ningxia University, Yinchuan, 750021, China;
3.
Department of Chemistry, Zhengzhou University, Zhengzhou, 450052, China
Fund Project:

摘要: 采用MNDO方法对聚合氯化铝(PAC)中的Al13模型化合物进行了量子化学计算.结果表明:作为电子给体化学反应的活性点主要是羟基氧原子或羟基桥键氧原子,作为电子受体化学反应的活性点主要是六配位的Al.羟铝比(OH/Al)大的模型物, 铝氧四面体中Al所带正电荷明显减少,表明OH/Al比大时将有更多的电子流向Al(Ⅲ).与此同时,羟桥Al-O的键级会逐渐减小,有利于PAC的水解.水解过程实际上是通过OH-的HOMO和被水解形态组分的LUMO相互作用使Al-O(H2O)键断裂形成Al-O(OH)键的过程.
- 聚合氯化铝 /
- 量子化学计算 /
- Al₁₃模型化合物
Abstract: Quantum chemical calculation for the model compounds of Al13 polymer in PAC were performed by means of MNDO method.Results show that the hydroxyl oxygen or the hydroxyl bridged oxygen is the electron donating reactive zone,while the six coordinated Al acts as an electron accepting center.The positive charges on the Al atom of Al—O tetrahedron17 is obviously small for the model compound with a larger ratio of OH/Al,indicating that more electrons flow to the Al(Ⅲ).In addition,the bond order of hydroxyl bridged Al—O decreases as the ratio of OH/Al increases,which facilitates the hydrolysis of PAC. The hydrolysis is a process of the orbital interaction between the HOMO of OH and the LUMO of various Al forms.As a result,the Al—O(H2O) bond breaks down and the Al—O(OH) bond comes into being.
- PAC /
- quantum chemical calculations /
- Al₁₃ model compounds

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居学海, 赵天生, 翟锦库. 聚合氯化铝Al13模型化合物的量子化学计算[J]. 环境化学, 2006, 25(4): 395-399.

引用本文:

居学海, 赵天生, 翟锦库. 聚合氯化铝Al13模型化合物的量子化学计算[J]. 环境化学, 2006, 25(4): 395-399.

JU Xue-hai, ZHAO Tian-sheng, ZHAI Jin-ku . QUANTUM CHEMICAL CALCULATION ON MODEL COMPOUNDS OF THE Al13 POLYMERS IN PAC[J]. Environmental Chemistry, 2006, 25(4): 395-399.

Citation:

JU Xue-hai, ZHAO Tian-sheng, ZHAI Jin-ku . QUANTUM CHEMICAL CALCULATION ON MODEL COMPOUNDS OF THE Al13 POLYMERS IN PAC[J]. Environmental Chemistry, 2006, 25(4): 395-399.

聚合氯化铝Al13模型化合物的量子化学计算

1. 南京理工大学化学系, 南京, 210094;
2. 宁夏大学能源化工重点实验室, 银川, 750021;
3. 郑州大学化学系, 郑州, 450052

收稿日期: 2005-08-15

基金项目:

南京理工大学科技发展基金(XKF05014)

引进人才科研启动基金资助课题.

关键词:

摘要: 采用MNDO方法对聚合氯化铝(PAC)中的Al13模型化合物进行了量子化学计算.结果表明:作为电子给体化学反应的活性点主要是羟基氧原子或羟基桥键氧原子,作为电子受体化学反应的活性点主要是六配位的Al.羟铝比(OH/Al)大的模型物, 铝氧四面体中Al所带正电荷明显减少,表明OH/Al比大时将有更多的电子流向Al(Ⅲ).与此同时,羟桥Al-O的键级会逐渐减小,有利于PAC的水解.水解过程实际上是通过OH-的HOMO和被水解形态组分的LUMO相互作用使Al-O(H2O)键断裂形成Al-O(OH)键的过程.

English Abstract

QUANTUM CHEMICAL CALCULATION ON MODEL COMPOUNDS OF THE Al13 POLYMERS IN PAC

1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China;
2. Key Laboratory of Energy Resources & Chemical Engineering, Ningxia University, Yinchuan, 750021, China;
3. Department of Chemistry, Zhengzhou University, Zhengzhou, 450052, China

Received Date: 2005-08-15

Fund Project:

Keywords:

Abstract: Quantum chemical calculation for the model compounds of Al13 polymer in PAC were performed by means of MNDO method.Results show that the hydroxyl oxygen or the hydroxyl bridged oxygen is the electron donating reactive zone,while the six coordinated Al acts as an electron accepting center.The positive charges on the Al atom of Al—O tetrahedron17 is obviously small for the model compound with a larger ratio of OH/Al,indicating that more electrons flow to the Al(Ⅲ).In addition,the bond order of hydroxyl bridged Al—O decreases as the ratio of OH/Al increases,which facilitates the hydrolysis of PAC. The hydrolysis is a process of the orbital interaction between the HOMO of OH and the LUMO of various Al forms.As a result,the Al—O(H2O) bond breaks down and the Al—O(OH) bond comes into being.

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聚合氯化铝Al13模型化合物的量子化学计算

QUANTUM CHEMICAL CALCULATION ON MODEL COMPOUNDS OF THE Al13 POLYMERS IN PAC

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聚合氯化铝Al13模型化合物的量子化学计算

English Abstract

QUANTUM CHEMICAL CALCULATION ON MODEL COMPOUNDS OF THE Al13 POLYMERS IN PAC

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