期刊
JOURNAL OF ORGANOMETALLIC CHEMISTRY
卷 748, 期 -, 页码 36-45出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2013.05.004
关键词
DFT; Molybdenum; Metal-oxo complex; Epoxidation; TBHP; Mechanism
资金
- TUM Graduate School
- Graduate School NanoCat (Elitenetwork of Bavaria)
A comparative gas-phase density functional theory (DFT) study of the catalytic epoxidation of olefins with the possible intermediates [CpMoVI(CF3)(O)(2)] and CpMoVI(CF3)(OO)(O) is presented. The main focus is the identification of the catalytic active species and relevant transition states. Apparently the peroxo-oxo compound is catalytically more active. The influence of the oxidant, tert-butyl hydroperoxide (TBHP), is also considered. The most likely intermediates (postulated by an experimental study) are compared with respect to their occurrence at the potential energy surface and thus the most feasible pathways for the epoxidation of ethene with an excess of TBHP under Mo-O catalysis are examined. (C) 2013 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据