Abstract

Seyed Abdollah Seyed Katouli1*, Masoome Sheikhi2, Davood Sheikh3, Sayyed Faramarz Tayyari 4

DOI : http://dx.doi.org/10.13005/ojc/290338

The strength of the O–H···O hydrogen bridge in acetylacetone (AA) and acetylacetone derivatives is depending on the nature and size of the substitute groups and on the substitution position. We investigated the effect of electron-pull and electron-donor substitute on the formation of intramolecular hydrogen bonding at 3-substituted acetylacetone derivatives such as nitroacetylacetone (NAA) and methylacetylacetone (MAA). In this research NAA and MAA structures were fully optimized with B3LYP/6-31G*, 6-31G** and 6-311G**. From the electronic data we found that intramolecular hydrogen bonding in NAA is stronger than MAA.

intramolecular hydrogen bond;acetylacetone;electronic data parameters

[ View HTML Full Text]