oa South African Journal of Chemistry - Computational and experimental studies on the hetero-diels-alder reactions of cross-conjugated enaminones with sulphene : research article
|Article Title||Computational and experimental studies on the hetero-diels-alder reactions of cross-conjugated enaminones with sulphene : research article|
|© Publisher:||South African Chemical Institute (SACI)|
|Journal||South African Journal of Chemistry|
|Author||Parvesh Singh, Krishna Bisetty and Mohinder P. Mahajan|
|Publication Date||Jan 2009|
|Pages||47 - 55|
|Keyword(s)||Cycloadditions, DFT, Enaminones, SCRF and Sulphene|
Ab initio and density functional theory (DFT) calculations have been used to investigate the feasibility of cycloaddition reactions of enaminones 1 with sulphene. Specifically, the geometry optimizations, frequency calculations and self-consistent reaction-field (SCRF) solvent simulations in combination with higher-quality relative energies carried out at the DFT level using the 6-31+G(d) basis set suggests that the product obtained is both thermodynamically and kinetically preferred, indicating the feasibility of this reaction. Additionally, experimental studies carried out on the reactions of these enaminones 1 with sulphene were also found to be in agreement with the theoretical predictions resulting in the synthesis of a variety of novel oxathiine derivatives having great biological and medicinal importance.
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