期刊
NEW JOURNAL OF CHEMISTRY
卷 43, 期 31, 页码 12257-12263出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9nj02760b
关键词
-
资金
- Sao Paulo Research Foundation (FAPESP) [2017/18238-4, 2015/11714-0, 2014/25770-6, 2015/01491-3]
- High Performance Computing of Universidade de Sao Paulo (HPC-USP)
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) of Brazil [306830/2018-3, 421077/2018-2, 309715/2017-2]
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior - Brasil (CAPES) [001]
- FAPESP [2017/11631-2]
- ANP (Brazil's National Oil, Natural Gas and Biofuels Agency) through the R&D levy regulation
- Shell
Nowadays, the development of a less expensive and cleaner process that can allow methane conversion to more reactive and value-added chemical species remains a great challenge in chemistry. In many different mechanisms, C-H bond activation is a crucial step during methane conversion. However, it is difficult to accomplish due to the CH4 thermochemical properties. The current work uses DFT calculations to explore the potential of proposed Sc(i) complexes towards methane C-H bond activation. Scandium complexes bearing anionic and neutral ligands were explored. These ligands encompass systems from the imidazolin-2-iminato, beta-diketiminate, N-heterocyclic carbene and N-heterocyclic olefin families. As shown by the energy barriers, all the explored complexes were found to be able to activate the methane C-H bond under mild conditions, which raises new avenues for methane utilization. Besides, this type of fundamental study is also expected to impact new routes for Sc redox catalytic processes.
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