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ISSN 2063-5346
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NATURAL BOND ORBITAL ANALYSIS OF CYCLIC AND ACYCLIC “C-H” ACIDS

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Didier Villemin[a]*, Imad Eddine Charif[b], Sidi Mohamed Mekelleche[b]* and Nathalie Bar
» doi: 10.17628/ECB.2016.5.274

Abstract

The high acidity of Meldrum’s acid, barbituric and tetronic acids in comparison to their acyclic analogues was explained by density functional theory and calculations and by natural bond orbital analysis. The present study shows that cyclic -dicarbonyl compounds are remarkably stabilized by intramolecular donor-acceptor interactions and this effect is absent in their acyclic analogues.

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