|
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
|
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.
|