18th Iranian Physical Chemistry Conference , 2016-03-05

Title : ( Study of the intramolecular hydrogen bonding of some α-cyano-1,3–diketones by using AIM and NBO calculations )

Authors: Mohamad Vakili , Raheleh Afzali , Mahnoosh Hakimitabar ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

Abstract

The cis-enol form of β-diketones is characterized by a strong intramolecular hydrogen bond [1,2]. The formation of the hydrogen bond causes an increase in resonance conjugation through the resulting six-member chelating ring. So, any parameter that affects the electron density of the chelating ring will alter the hydrogen bond strength [3,4]. The aim of the present study is investigating of the substitutions on hydrogen bond strength in some α-cyano-1,3–diketones by means of DFT, AIM and NBO methods. The mentioned compounds compared to each other due to better understanding of substitutions effect.

Keywords

, α-cyano-1, 3–diketones, DFT, intramolecular hydrogen bond