| 硝基苯气相氟代脱硝反应热安全性的理论研究 |
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| 引用本文： | 程亮,黄勇,王新颖,王凯全,陈海群. 硝基苯气相氟代脱硝反应热安全性的理论研究[J]. 中国安全科学学报, 2011, 21(10) |
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| 作者姓名： | 程亮 黄勇 王新颖 王凯全 陈海群 |
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| 作者单位： | 常州大学环境与安全工程学院,江苏常州,213164 |
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| 摘 要： | 为研究硝基苯气相氟代脱硝反应的热安全性,采用Gaussian98软件,运用密度泛函理论(DFT)B3LYP,在6-31G(D)基组水平上,全优化计算气相条件下氟离子对硝基苯进攻的氟代脱硝反应的微观机理,得到反应路径并通过IRC验证,并对反应过程中反应物,各中间体、过渡态、产物进行分子几何构型优化,标准热力学函数计算。理论计算研究表明:该反应属于SN2亲核取代反应;反应能垒较低,反应所需能量可以从过程R→IM1和TS3→P所释放的能量(279.06 kJ/mol,143.34 kJ/mol)中获得;与席曼反应相比较,该反应速率下降3个数量级,热安全性更高,符合化工工程设计的本质安全化要求,具有广阔的应用前景。
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| 关 键 词： | 硝基苯 氟代脱硝 密度泛函理论 热安全 本质安全化 |
Theoretical Study on Thermal Safety of Gas Phase Fluorodenitration of Nitrobenzene |
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| CHENG Liang,HUANG Yong,WANG Xin-ying,WNAG Kai-quan,CHEN Hai-qun. Theoretical Study on Thermal Safety of Gas Phase Fluorodenitration of Nitrobenzene[J]. China Safety Science Journal, 2011, 21(10) |
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| Authors: | CHENG Liang HUANG Yong WANG Xin-ying WNAG Kai-quan CHEN Hai-qun |
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| Affiliation: | CHENG Liang HUANG Yong WANG Xin-ying WNAG Kai-quan CHEN Hai-qun(School of Environmental & Safety Engineering,Changzhou University,Changzhou Jiangsu213164,China) |
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| Abstract: | The mechanism of gas phase fluorodenitration of nitrobenzene leading to fluorobenzene was studied using Gaussian 98 program and DFT method at the B3LYP/6-31G(D) level.Along with the calculation of intrinsic reaction coordinate(IRC),the optimization and calculation of statistic thermodynamics functions of reactants,products,intermediates and transition states,thermal safety of the process were analyzed.Theoretical study shows that this SN2 nucleophilic substitution reaction has low barrier,the energy that th... |
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| Keywords: | nitrobenzene fluorodenitration density functional theory(DFT) thermal safety inherent safety |
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