Theoretical and Computational Chemistry Group, Department of Chemistry, Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh, 160014, India.
Department of Applied Sciences, University Institute of Engineering and Technology, Panjab University, Chandigarh, 160014, India.
J Mol Model. 2019 Jan 4;25(1):17. doi: 10.1007/s00894-018-3899-x.
Oxidation of ethene and benzene by chromium oxide (CrO) supported on silica (SiO) was investigated by employing hybrid quantum mechanics/molecular mechanics (QM/MM) model calculations. Various mechanistic possibilities, such as C-H or C=C bond activation of hydrocarbons, were investigated in detail for the reaction of ethene and benzene with CrO grafted on a silica surface. While activation of the C-H bond leads to the formation of alcohol, epoxide is obtained via C=C bond activation. The complete reaction routes for the formation of each product were traced and found to be exothermic. Thermochemical analysis were performed to predict temperature conditions for the reaction to be feasible in a forward direction. The study provides conclusive evidence to aid experimentalists for further research on oxidation of hydrocarbons using silica-supported metal oxides. Graphical abstract Oxidation of ethene and benzene using silica-supported chromium trioxide.
采用杂化量子力学/分子力学（QM/MM）模型计算研究了负载在二氧化硅（SiO）上的氧化铬（CrO）对乙烯和苯的氧化作用。详细研究了各种可能的反应机理，如烃类的 C-H 或 C=C 键活化，用于研究乙烯和苯与负载在二氧化硅表面的 CrO 的反应。C-H 键的活化导致醇的形成，而 C=C 键的活化则得到环氧化物。追踪了形成每种产物的完整反应途径，发现它们都是放热的。进行了热化学分析以预测反应在正向进行的温度条件。该研究为实验人员提供了确凿的证据，以进一步研究使用负载在二氧化硅上的金属氧化物氧化烃类。
