2019
DOI: 10.1002/slct.201901767
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Comprehensive Understanding of Bi‐functional Behavior of PNP‐Pincer Complexes Towards the Conversion of CO into Methanol and CO2: A DFT Approach

Abstract: The conversion mechanisms of CO into methanol through hydrogenation and CO 2 through hydrolysis catalyzed by (PNP) RuH 2 CO (1) pincer complex have been explored employing density functional theory (DFT). For both the reactions, we have identified two pathways. In pathway-I, at first the CO takes part in the reaction by interacting with the Ru-center of pincer complex and after that the H 2 /H 2 O molecule participates in the reaction, whereas in pathway-II, the generation of hydrogenated/hydrolyzed pincer fro… Show more

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