Benyzl Alcohol Dehydrogenative Coupling Catalyzed by Defined Mn and Re PNP Pincer Complexes – A Computational Mechanistic Study

Density functional theory computations have been carried out to investigate the base free acceptor‐less dehydrogenative coupling of benzyl alcohol to benzyl benzoate catalyzed by defined Mn and Re PNP pincer amido M(CO)2(PNP) and amino HM(CO)2(PNHP) complexes [M = Mn, Re; PNP = N{CH2CH2P(isopropyl)2...

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Veröffentlicht in:	European journal of inorganic chemistry 2018-11, Vol.2018 (42), p.4643-4657
Hauptverfasser:	Wei, Zhihong, de Aguirre, Adiran, Junge, Kathrin, Beller, Matthias, Jiao, Haijun
Format:	Artikel
Sprache:	eng
Schlagworte:	Alcohol Alcohol dehydrogenative coupling Benzyl alcohol Catalysis Catalytic activity Coupling Dehydrogenation Density functional calculations Density functional theory Free energy Hydrogen bonds Inorganic chemistry Manganese Outer‐sphere mechanism Pincer complexes Rhenium
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