| 四氯二苯并对二噁英的从头算和密度泛函理论研究 |
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| 引用本文： | 王遵尧.四氯二苯并对二噁英的从头算和密度泛函理论研究[J].盐城工学院学报(自然科学版),2003,16(3):1-3. |
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| 作者姓名： | 王遵尧 |
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| 作者单位： | 盐城工学院,化学工程系,江苏,盐城,224003 |
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| 基金项目： | 国家留学基金委2000年资助项目(No.99837086) |
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| 摘 要： | 用HF/6—311G**和B3LYP／6—311G**方法全优化计算22个四氯二苯并对二噁英(简称TCDD)分子，预言了能量最低的异构体不是毒性最大的2，3，7，8-TCDD，而是1，3，6，8-TCDD，这一结论与以前采用AMl和PM3方法得到的结论不同。得到的异构体相对稳定性次序与垃圾焚烧炉中生成的异构体的百分比次序基本一致，说明焚烧炉中产生的，TCDD主要受热力学控制。
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| 关 键 词： | 四氯二苯并对二噁英 泛函理论 TCDD 毒性 异构体 相对稳定性 焚烧炉 垃圾处理 |
| 文章编号： | 1671-5322(2003)03-0001-03 |
| 修稿时间： | 2003年6月17日 |
Ab initio and DFT Calculations of Tetrachlorodibenzo-p-dioxins |
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| WANG Zun-yao.Ab initio and DFT Calculations of Tetrachlorodibenzo-p-dioxins[J].Journal of Yancheng Institute of Technology(Natural Science Edition),2003,16(3):1-3. |
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| Authors: | WANG Zun-yao |
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| Institution: | Department of Chemical Engineering of Yancheng Institute of Technology, Jiangsu Yancheng 224003, China |
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| Abstract: | HF/6-311G** andB3LYP/6-311G** calculations of tetrachlorodibenzo-p-dioxins (TCDDs) predicted that the lowest - energy isomer is not the most toxic 2,3,7,8 - TCDD isomer but 1,3,6,8 - TCDD. This is contrary to the AMI and PM3 prediction which are used for the elucidation of the isomer distribution of the TCDD homologue in combustion - derived samples. The conclusion of stability for various isomers was discussed with respect to their total energies. The comparison of the above conclusion with the observed percentage of TCDDs from the incinerator shows that the distribution of TCDD isomers generated in incinerator is controlled by thermody-namically. |
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| Keywords: | dioxin TCDD DFT method thermodynamic relative stability |
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