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含硫化合物的动力学性质。研究结果表明:含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。
For investigating the essential aspect of formic acid/H2O2 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 H2O2/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.
出处
《华东理工大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2005年第1期48-51,共4页
Journal of East China University of Science and Technology
基金
国家科技部重大基础研究前期研究专项(2003CCA0090)
关键词
合硫化合物
量子化学性质
氧化脱硫
动力学常数
sulfur compounds
quantum chemical property
oxidation desulfurization
kinetic index
