The mechanisms for the formation of N-substituted hydrazones by coupling of alcohols and hydrazine, achieved by the sequential processes of acceptorless dehydrogenation and borrowing hydrogen, has been unveiled by density functional theory (DFT) calculations. The release of water and molecular hydrogen as subproducts, combined with the Mn-PNN pincer based catalyst describe a green environment. Mechanistically, apart from describing a complex system of three coupled catalytic pathways, calculations describe the pivotal role of two intermediates, which participate in two catalytic pathways each one. Finally, predictive catalysis plays the role to push forward this reaction toward milder conditions, and thus in line with green chemistry standards.
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Cicolella A.;
2022-01-01
Abstract
The mechanisms for the formation of N-substituted hydrazones by coupling of alcohols and hydrazine, achieved by the sequential processes of acceptorless dehydrogenation and borrowing hydrogen, has been unveiled by density functional theory (DFT) calculations. The release of water and molecular hydrogen as subproducts, combined with the Mn-PNN pincer based catalyst describe a green environment. Mechanistically, apart from describing a complex system of three coupled catalytic pathways, calculations describe the pivotal role of two intermediates, which participate in two catalytic pathways each one. Finally, predictive catalysis plays the role to push forward this reaction toward milder conditions, and thus in line with green chemistry standards.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
