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Issue 10, 2010
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Mechanisms of reactions conducted on α-amido-α-aminonitrones, determined based on the structures of their crystalline products and DFT calculations

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Abstract

The crystal structures of several compounds obtained from recently synthesised α-amido-α-aminonitrones were determined by X-ray diffraction. The compounds belonged to three different classes: 1,2,5-oxadiazin-4-ones, amidines and dibenzo[d,f][1,3]diazepines. In spite of the fact that they were yielded in reactions of various kinds, all the products contained the same amido-amidine moiety. We discovered that some geometrical parameters within the moiety had non-typical values; for example the Csp2–Csp2 single bonds were outstandingly long. A detailed analysis of the products' geometry, aided by DFT calculations for selected structures, allowed us to propose mechanisms of their formation.

Graphical abstract: Mechanisms of reactions conducted on α-amido-α-aminonitrones, determined based on the structures of their crystalline products and DFT calculations

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Publication details

The article was received on 12 Mar 2010, accepted on 04 May 2010 and first published on 11 Jun 2010


Article type: Paper
DOI: 10.1039/C0NJ00193G
Citation: New J. Chem., 2010,34, 2220-2228
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    Mechanisms of reactions conducted on α-amido-α-aminonitrones, determined based on the structures of their crystalline products and DFT calculations

    B. Trzewik, T. Seidler, E. Brocławik and K. Stadnicka, New J. Chem., 2010, 34, 2220
    DOI: 10.1039/C0NJ00193G

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