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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. June 2002, Volume 1, Number 6, 293-299

The Simultaneous α-Addition of a Cation and an Anion onto an Isocyanide
Dusanka Janezic, Milan Hodoscek, and Ivar Ugi
Internet Electron. J. Mol. Des. 2002, 1, 293-299

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Abstract:
The MultiComponent Reactions (MCRs) of amines, carbonyl compounds, acids, and isocyanides begins with equilibria of the first three educts (the starting materials of chemical reactions) and intermediate products. Subsequently, the practically irreversible formation of α-adducts of the intermediate products and isocyanides are formed and rearrange into their final products. The α-adducts of the MCRs are collections of two component reactions, but under suitable conditions the α-adducts can also directly be formed from three components. The energy levels of the main intermediate products of the reaction are determined by quantum chemical methods. The HF/6-31G(d) and DFT with B3LYP/6-31G(d) calculations predict that the cations, anions and isocyanides directly form the α-adduct.

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