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

Title : ( Theoretical investigation of 1,3-Di(n-pyridyl)-1,3-propanediones )

Authors: Mohamad Vakili , Raheleh Afzali ,

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The formation of the hydrogen bond stabilizes the chelated enol forms of β-diketones. Several experimental and theoretical data imply that some substituents in α- or β-positions significantly change the strength of intramolecular hydrogen bond (IHB) [1,2]. 1,3-Di(n-pyridyl)-1,3-propanediones (nPPD) can form polynuclear complexes due to existence the N and O atoms at one side of these molecules. These compounds have the luminescent properties and are expected to exhibit photostability [3]. The aim of the present study is to investigate the IHB strength (IHBs) of these compounds by means of DFT and AIM calculations and comparing them with the corresponding values of similar compounds Acetylacetone (AA), Dibenzoylmethane (DBM), and Hexafluoroacetylacetone (HFAA).


, 1, 3-Di(n-pyridyl)-1, 3-propanediones, DFT
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author = {Vakili, Mohamad and Afzali, Raheleh},
title = {Theoretical investigation of 1,3-Di(n-pyridyl)-1,3-propanediones},
booktitle = {18th Iranian Physical Chemistry Conference},
year = {2016},
location = {کیش, IRAN},
keywords = {1;3-Di(n-pyridyl)-1;3-propanediones; DFT},


%0 Conference Proceedings
%T Theoretical investigation of 1,3-Di(n-pyridyl)-1,3-propanediones
%A Vakili, Mohamad
%A Afzali, Raheleh
%J 18th Iranian Physical Chemistry Conference
%D 2016