期刊
ACS CATALYSIS
卷 9, 期 3, 页码 1662-1669出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.8b04175
关键词
aldimine; manganese; water assisted; catalysis; pincer ligand; green chemistry
资金
- Universitat de Girona
- Generalitat de Catalunya
- Spanish MINECO [CTQ2014-59832-JIN]
- EU [UNGI08-4 X 10-003]
- Generalitat de Catalunya [2017SGR39]
Acceptorless dehydrogenative coupling (ADC) of alcohols and amines using a manganese-based catalyst is able to produce aldimines, which have a wide reactivity, without underestimating the generation of a clean fuel, since as a result of this coupling, molecular hydrogen is also obtained. Therefore, the aldimine synthesis represents an interesting reaction from chemical and clean energy points of view. In this work, the computational study, via density functional theory (DFT) calculations, of a manganese-based catalyst for the acceptorless dehydrogenative coupling of alcohols and amines, together with the elucidation of its catalytic cycle using benzene as a solvent, is carried out. Calculations provided insight not only into the catalytic pathway but also into the noncatalyzed organic transformation to reach the desired aldimine, on the basis of the aldehyde generated in the catalytic cycle. The importance of the alternative isomers of the Mn-pincer complex, previously characterized experimentally, and the assisting role of alcohol or water are also described.
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