Chemistry graduates have much scope to use their knowledge in a range of research sectors, including roles within chemical engineering, chemical and related industries, healthcare and more. 1240948-77-9, Name is 5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile, molecular formula is , belongs to pyrrolines compound. In a document, author is Huo, Rui-Ping, Synthetic Route of 1240948-77-9.
A theoretical investigation of iron-catalyzed selective hydrogenation of nitriles to secondary imines
The mechanism of the transition metal iron complex [(iPr-PNP)Fe(H)Br(CO)] catalyzed reaction of selective hydrogenation of nitriles to secondary imines has been investigated with the M06-2X function. The results indicate that the reaction involves two basic processes: (i) A catalyzed p-bromobenzonitrile to benzaldimine and primary amine transformation; (ii) condensation of benzaldimine with a primary amine to afford secondary imine. The calculated barrier of transition metal-catalyzed condensation reaction of benzaldimine with a primary amine, 30.6 kcal/mol, indicates that the condensation reaction is feasible under experiment conditions. The theoretical results provide a deeper understanding of the mechanism and fully explain the experimental facts.
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Reference:
Pyrroline – Wikipedia,
,1-Pyrroline | C4H7N – PubChem