| 含硫化合物的量子化学性质及选择性氧化动力学 |
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| 引用本文： | 凌昊,沈本贤,周晓龙,赵基钢.含硫化合物的量子化学性质及选择性氧化动力学[J].华东理工大学学报(自然科学版),2005,31(1):48-51. |
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| 作者姓名： | 凌昊 沈本贤 周晓龙 赵基钢 |
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| 作者单位： | 华东理工大学化工学院,上海,200237 |
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| 基金项目： | 国家科技部重大基础研究前期研究专项(2003CCA0090) |
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| 摘 要： | 采用半经验量子力学分子轨道的PM3算法计算了油品中各典型含硫化合物的量子化学性质，通过数学回归建立了在甲酸／双氧水体系下硫原子的电荷密度与反应常数的关系。同时，选用二苯并噻吩(DBT)作为模型化合物进一步研究了该体系下合硫化合物的动力学性质。研究结果表明：合硫化合物硫原子所带电荷密度与反应常数线性相关，DBT在甲酸／双氧水体系中氧化的活化能为60kJ／mol。
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| 关 键 词： | 合硫化合物 量子化学性质 氧化脱硫 动力学常数 |
| 文章编号： | 1006-3080(2005)01-0048-04 |
| 修稿时间： | 2004年4月26日 |
Quantum Chemical Properties of Sulfur Compounds and Selective Reaction Kinetics of Oxidation Desulfurization in Formic Acid/H2O2 System |
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| LING Hao,SHEN Ben-xian,ZHOU Xiao-long,ZHAO Ji-gang.Quantum Chemical Properties of Sulfur Compounds and Selective Reaction Kinetics of Oxidation Desulfurization in Formic Acid/H2O2 System[J].Journal of East China University of Science and Technology,2005,31(1):48-51. |
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| Authors: | LING Hao SHEN Ben-xian ZHOU Xiao-long ZHAO Ji-gang |
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| Institution: | LING Hao~*,SHEN Ben-xian,ZHOU Xiao-long,ZHAO Ji-gang |
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| Abstract: | For investigating the essential aspect of formic acid/H_2O_2 oxidation desulfurization system, a semi-empirical molecular orbital theory and parametric model methods(PM3) were used to calculate the quantum chemical properties of several typical sulfur compounds in petroleum products and their corresponding sulfone compounds. Relationship between the reaction constants in H_2O_2/fomic acid and electron charge of sulfur atoms was obtained by linear regression. In order to study oxidation kinetic index of the oxidation desulfurizaiton reaction, dibenzothiophene was employed as model compound for obtaining the oxidation kinetic data. Results show that the activation energy of the reaction is 60 kJ/mol. |
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| Keywords: | sulfur compounds quantum chemical property oxidation desulfurization kinetic index |
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