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 ,
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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
@inproceedings{paperid:1055457,
author = {Vakili, Mohamad and Afzali, Raheleh and Hakimitabar, Mahnoosh},
title = {Study of the intramolecular hydrogen bonding of some α-cyano-1,3–diketones by using AIM and NBO calculations},
booktitle = {18th Iranian Physical Chemistry Conference},
year = {2016},
location = {کیش, IRAN},
keywords = {α-cyano-1;3–diketones; DFT; intramolecular hydrogen bond},
}
%0 Conference Proceedings
%T Study of the intramolecular hydrogen bonding of some α-cyano-1,3–diketones by using AIM and NBO calculations
%A Vakili, Mohamad
%A Afzali, Raheleh
%A Hakimitabar, Mahnoosh
%J 18th Iranian Physical Chemistry Conference
%D 2016
