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How Solvent Affects C–H Activation and Hydrogen Production Pathways in Homogeneous Ru-Catalyzed Methanol Dehydrogenation Reactions

[Image: see text] Insights into the mechanism of the catalytic cycle for methanol dehydrogenation catalyzed by a highly active PNP pincer ruthenium complex in methanol solvent are presented, using DFT-based molecular dynamics with an explicit description of the solvent, as well as static DFT calcula...

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Detalles Bibliográficos
Autores principales:	Sinha, Vivek, Govindarajan, Nitish, de Bruin, Bas, Meijer, Evert Jan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2018
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6080862/ https://www.ncbi.nlm.nih.gov/pubmed/30101037 http://dx.doi.org/10.1021/acscatal.8b01177

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