The synthesis of dimethyl carbonate （DMC） from methanol and carbon dioxide using potassium hydroxide as catalyst in the presence of CH3I and the effect of ionic liquid on the reaction were investigated. The results ...The synthesis of dimethyl carbonate （DMC） from methanol and carbon dioxide using potassium hydroxide as catalyst in the presence of CH3I and the effect of ionic liquid on the reaction were investigated. The results showed that KOH is an effective catalyst; the high selectivity and raised yield of DMC formation under mild conditions were achieved. However, the addition of the ionic liquid, l-ethyl-3-methylimidazolium bromide （emimBr）, can evidently accelerate the conversion of methanol and yield of the product.展开更多
碘甲烷是一种有毒的甲基化试剂和土壤消毒剂,应用十分广泛,研究其基本的物理性质和使其降解的有效措施很有必要。使用密度泛函理论(density functional theory,DFT),在B3LYP/LANL2DZ水平上研究在外电场(0～0. 04 a. u.)作用下碘甲烷分...碘甲烷是一种有毒的甲基化试剂和土壤消毒剂,应用十分广泛,研究其基本的物理性质和使其降解的有效措施很有必要。使用密度泛函理论(density functional theory,DFT),在B3LYP/LANL2DZ水平上研究在外电场(0～0. 04 a. u.)作用下碘甲烷分子的解离特性以及多种物理性质。计算结果表明,在C—I键连线Z方向上,外电场从0逐渐增加到0. 04 a. u.时,分子体系能量逐渐减小,偶极矩单调增大. HOMO-LUMO能隙EG却呈现先增大后减小的变化趋势,C—I和C—H键键长逐渐增大,更加易于裂解。在外电场逐渐增强时,解离特性表现为:CH3I分子的C—I键方向扫描得到的势能曲线的束缚状态逐渐消失,势垒逐渐变小最后消失。计算发现,强度为0. 04 a. u.的外电场足以使CH3I分子发生C—I键断裂而降解。该结果为保护环境和对碘甲烷进行电场降解提供理论依据。展开更多
Thermal decomposition of a volatile organic compound of radioactive iodine, methyl iodide CH3131I, in a gas flow in the presence of various modifications of “Fizkhmin”TM granulated materials based on silica gel impr...Thermal decomposition of a volatile organic compound of radioactive iodine, methyl iodide CH3131I, in a gas flow in the presence of various modifications of “Fizkhmin”TM granulated materials based on silica gel impregnated with d-elements was studied. Under comparable experimental conditions, 97% - 99% decomposition of CH3131I is achieved at ~770?C without sorbents and at ~540?C and ~465?C in the presence of straight silica gel and of the material based on it, impregnated with compounds of Ni or its mixture with Cu (8 - 10 wt%), respectively.展开更多
文摘The synthesis of dimethyl carbonate （DMC） from methanol and carbon dioxide using potassium hydroxide as catalyst in the presence of CH3I and the effect of ionic liquid on the reaction were investigated. The results showed that KOH is an effective catalyst; the high selectivity and raised yield of DMC formation under mild conditions were achieved. However, the addition of the ionic liquid, l-ethyl-3-methylimidazolium bromide （emimBr）, can evidently accelerate the conversion of methanol and yield of the product.
基金Supported by Natural Science Foundation of the Higher Education Institutions of Jiangsu Province(18KJA140002)Six Talent Peaks Project in Jiangsu Province(2015-JNHB-011)+1 种基金College Students Practice Innovative Tranining Program of Nuist(201710300058Y)Undergraduate Training Program for Innovation and Entrepreneurship(201710762008,201710762055)
文摘碘甲烷是一种有毒的甲基化试剂和土壤消毒剂,应用十分广泛,研究其基本的物理性质和使其降解的有效措施很有必要。使用密度泛函理论(density functional theory,DFT),在B3LYP/LANL2DZ水平上研究在外电场(0～0. 04 a. u.)作用下碘甲烷分子的解离特性以及多种物理性质。计算结果表明,在C—I键连线Z方向上,外电场从0逐渐增加到0. 04 a. u.时,分子体系能量逐渐减小,偶极矩单调增大. HOMO-LUMO能隙EG却呈现先增大后减小的变化趋势,C—I和C—H键键长逐渐增大,更加易于裂解。在外电场逐渐增强时,解离特性表现为:CH3I分子的C—I键方向扫描得到的势能曲线的束缚状态逐渐消失,势垒逐渐变小最后消失。计算发现,强度为0. 04 a. u.的外电场足以使CH3I分子发生C—I键断裂而降解。该结果为保护环境和对碘甲烷进行电场降解提供理论依据。
文摘Thermal decomposition of a volatile organic compound of radioactive iodine, methyl iodide CH3131I, in a gas flow in the presence of various modifications of “Fizkhmin”TM granulated materials based on silica gel impregnated with d-elements was studied. Under comparable experimental conditions, 97% - 99% decomposition of CH3131I is achieved at ~770?C without sorbents and at ~540?C and ~465?C in the presence of straight silica gel and of the material based on it, impregnated with compounds of Ni or its mixture with Cu (8 - 10 wt%), respectively.
