| 苯胺重氮化-席曼反应热危险性的理论研究 |
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| 引用本文： | 王新颖,戴文,冯琳琳,陈海群,程亮,王凯全.苯胺重氮化-席曼反应热危险性的理论研究[J].中国安全科学学报,2013(1):101-106. |
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| 作者姓名： | 王新颖 戴文 冯琳琳 陈海群 程亮 王凯全 |
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| 作者单位： | 常州大学环境与安全工程学院 |
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| 基金项目： | 国家“十二五”科技支撑计划项目子课题(2011BAK03B08-01);常州市国际科技合作计划项目(CZ20120015) |
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| 摘 要： | 为研究苯胺重氮化-席曼反应的热危险性,采用Gaussian98软件,运用密度泛函理论(DFT)B3LYP,在6-31G(D)基组水平上,研究气相条件下重氮化-席曼反应的反应过程及微观机理,得到反应路径以及反应物、中间体、过渡态、产物全优化几何构型,探讨结构与性能的关系,解释重氮化-席曼反应的历程。通过热力学和动力学计算,获得标准热力学函数,分析反应的热危险性。理论计算结果表明:苯胺重氮化-席曼反应是剧烈的放热反应,这与重氮化反应剧烈以及重氮盐的热不稳定性的试验结果相吻合。
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| 关 键 词： | 苯胺 重氮化-席曼反应 密度泛函理论(DFT) 热危险性 统计热力学 |
Theoretical Study on Thermal Hazards of Balz-Schiemann Reaction of Aniline |
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| WANG Xin-ying,DAI Wen,FENG Lin-lin,CHEN Hai-qun,CHENG Liang,WANG Kai-quan.Theoretical Study on Thermal Hazards of Balz-Schiemann Reaction of Aniline[J].China Safety Science Journal,2013(1):101-106. |
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| Authors: | WANG Xin-ying DAI Wen FENG Lin-lin CHEN Hai-qun CHENG Liang WANG Kai-quan |
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| Institution: | (School of Environmental & Safety Engineering,Changzhou University,Changzhou Jiangsu 213164,China) |
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| Abstract: | The process and mechanism of gas phase Balz-Schiemann of aniline leading to fluorobenzene were studied using Gaussian 98 program and DFT method at the B3LYP /6-31G(D) level.The reaction pathway and the mechanism and the confirmation of reactants,intermediates,transition states and products were obtained.In order to explain the process of Balz-Schiemann reaction,the relationship was analyzed between structure and properties.According to thermodynamic and kinetic calculations,standard thermodynamic functions were obtained and thermal safety of the process was discussed.The calculation results reveal that the diazotization is a violent,exothermal reaction and the diazonium salt is instable,which agrees with experimental results. |
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| Keywords: | aniline Balz-Schiemann reaction density functional theory(DFT) thermal hazard statistic thermodynamics |
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