دوازدهمین همایش ملی شیمی پیام نور , 2015-05-13

عنوان : ( Nature of substituent effects on intramolecular hydrogen bonding of 3-amino-1- phenyl-2-buten-1-one derivatives by density functional theory (DFT) calculations and NMR spectroscopy )

نویسندگان: راهله افضلی , محمد وکیلی ,

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چکیده

-Enaminones, also known as -ketoenamines, are famous because they can be found in biological systems such as DNA base pairs, proteins, and ligand receptor interactions [1,2].They are also applied as antidepressant, anticonvulsant, antitumor, and psychoactive drugs [3-5]. According to the experimental and theoretical investigations on the structure of these compounds, in some cases NH… O systems are dominant but the functional groups in  and  positions can change the hydrogen bond strength [6-9]. The hydrogen bond strength in 3-amino-1-phenyl-2-buten-1-one (APBO)'s derivatives have been investigated using density functional theory (DFT) calculations and experimental results. It was concluded that the hydrogen bond strength in (APBO)'s derivatives is higher than APBO.

کلمات کلیدی

, spectroscopy, Density Functional Theory (DFT), Hydrogen bonding
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@inproceedings{paperid:1047979,
author = {افضلی, راهله and وکیلی, محمد},
title = {Nature of substituent effects on intramolecular hydrogen bonding of 3-amino-1- phenyl-2-buten-1-one derivatives by density functional theory (DFT) calculations and NMR spectroscopy},
booktitle = {دوازدهمین همایش ملی شیمی پیام نور},
year = {2015},
location = {مشهد, ايران},
keywords = {spectroscopy; Density Functional Theory (DFT); Hydrogen bonding},
}

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%0 Conference Proceedings
%T Nature of substituent effects on intramolecular hydrogen bonding of 3-amino-1- phenyl-2-buten-1-one derivatives by density functional theory (DFT) calculations and NMR spectroscopy
%A افضلی, راهله
%A وکیلی, محمد
%J دوازدهمین همایش ملی شیمی پیام نور
%D 2015

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