| Full text | |
| Author(s): |
Total Authors: 3
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| Affiliation: | [1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Ave Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil
[2] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, BR-14040901 Ribeirao Preto, SP - Brazil
Total Affiliations: 2
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| Document type: | Journal article |
| Source: | NEW JOURNAL OF CHEMISTRY; v. 43, n. 31, p. 12257-12263, AUG 21 2019. |
| Web of Science Citations: | 0 |
| Abstract | |
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. (AU) | |
| FAPESP's process: | 15/01491-3 - Theoretical study of cross-coupling reactions: homogeneous and heterogeneous catalysis |
| Grantee: | Ataualpa Albert Carmo Braga |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Research Grants - Research Centers in Engineering Program |
| FAPESP's process: | 15/11714-0 - Reactivity, transformation, fixation, and spectroscopy of systems involving CO2 |
| Grantee: | Antonio Gustavo Sampaio de Oliveira Filho |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 14/25770-6 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes |
| Grantee: | Carlos Roque Duarte Correia |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 17/18238-4 - Catalytic C-H activation reactions: computational study aiming atom efficiency in CO2 fixation |
| Grantee: | Ana Paula de Lima Batista |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |