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Abstract
A reaction mechanism for the reaction of iminoacetic acid with formamide, resulting in 2-amido-2-aminoacetic acid is proposed. The role of the Zn(II) - catalyst is elucidated. Two possible reaction pathways were calculated by means of DFT. Furthermore, a competing side reaction, yielding N-(1,1- dihodroxy-2-iminoethyl)amide was simulated. ETS-NOCV, IRI and CDA analysis was employed on various important molecular states. A reasonable mechanism for the main reaction was found, where the rate determining step is energetically more favorable than the rate determining step of the side reaction. Furthermore, this reaction mechanism explains the importance of the transition metal.
