Title : ( Conformational analysis, tautomerization, IR, Raman, and NMR studies of ethyl benzoylacetate )
Authors: Sayyed Faramarz Tayyari , Behzad Chahkandi , Sepideh Mehrani , Ryan W. McClurg , Chad A. Keyes , Robert E. Sammelson ,
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Abstract
A complete conformational analysis of the keto and enol forms of ethyl benzoylacetate (EBA), a b-ketoester, was carried out by ab initio calculations, at the density functional theory (DFT) level. The relative stabilities of cis-enol and keto forms were calculated in the gas phase and in solution. The intramolecular hydrogen bond characters of the most stable enol forms of EBA are discussed and compared with those of benzoylacetone (BA). Harmonic vibrational frequencies and 1H and 13C NMR chemical shifts of the most stable enol and keto forms were also calculated at the B3LYP/6-311++G level and compared with the experimental data.2
Keywords
Vibrational spectra Ethyl benzoylacetate Density functional theory NMR Tautomerism Intramolecular hydrogen bond
@article{paperid:1028614,
author = {Tayyari, Sayyed Faramarz and Behzad Chahkandi and Sepideh Mehrani and Ryan W. McClurg and Chad A. Keyes and Robert E. Sammelson},
title = {Conformational analysis, tautomerization, IR, Raman, and NMR studies of ethyl benzoylacetate},
journal = {Journal of Molecular Structure},
year = {2012},
volume = {1015},
number = {1},
month = {March},
issn = {0022-2860},
pages = {74--85},
numpages = {11},
keywords = {Vibrational spectra
Ethyl benzoylacetate
Density functional theory
NMR
Tautomerism
Intramolecular hydrogen bond},
}
%0 Journal Article
%T Conformational analysis, tautomerization, IR, Raman, and NMR studies of ethyl benzoylacetate
%A Tayyari, Sayyed Faramarz
%A Behzad Chahkandi
%A Sepideh Mehrani
%A Ryan W. McClurg
%A Chad A. Keyes
%A Robert E. Sammelson
%J Journal of Molecular Structure
%@ 0022-2860
%D 2012
