Journal of Molecular Structure, ( ISI ), Volume (932), No (127), Year (2009-6) , Pages (112-122)

Title : ( Conformation and vibrational spectra and assignment of 2-thenoyltrifluoroacetone )

Authors: Abdo-Reza Nekoei , Sayyed Faramarz Tayyari , Mohamad Vakili , Soheila Holakoei , Amir Hossein Hamidian , Robert Erik Sammelson ,

Citation: BibTeX | EndNote

Abstract

The conformational stabilities of different tautomers of 2-thenoyltrifluoroacetone (4,4,4-trifluoro-1-(2- thienyl)butane-1,3-dione, TTFA) in several solutions have been investigated at the B3LYP level using 6- 311++G** basis set. The self-consistent Onsager reaction field model was used to study the solvent effects. It was determined that the energy differences of the most stable conformers (stabilized by the hydrogen bridge), which are negligible in the gas phase, increase in the solvent media. The harmonic vibrational frequencies were calculated at the B3LYP level using 6-31G** and 6-311G** basis sets. A complete vibrational assignment has been clearly provided for the experimental IR and Raman spectra of TTFA and its deuterated analogue, which shows coexisting of four conformations in the sample. This vibrational spectroscopy analyses confirms more content of the ‘‘A” forms in the solution than the ‘‘B” forms, although the reverse is true in the solid state, in agreement with the theoretical DFT calculations and the experimental X-ray results

Keywords

, 2, Thenoyltrifluoroacetone; b, Diketone; Conformational analysis; Solvent effect; Vibrational assignment
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1011257,
author = {Abdo-Reza Nekoei and Tayyari, Sayyed Faramarz and Vakili, Mohamad and Soheila Holakoei and Amir Hossein Hamidian and Robert Erik Sammelson},
title = {Conformation and vibrational spectra and assignment of 2-thenoyltrifluoroacetone},
journal = {Journal of Molecular Structure},
year = {2009},
volume = {932},
number = {127},
month = {June},
issn = {0022-2860},
pages = {112--122},
numpages = {10},
keywords = {2-Thenoyltrifluoroacetone; b-Diketone; Conformational analysis; Solvent effect; Vibrational assignment},
}

[Download]

%0 Journal Article
%T Conformation and vibrational spectra and assignment of 2-thenoyltrifluoroacetone
%A Abdo-Reza Nekoei
%A Tayyari, Sayyed Faramarz
%A Vakili, Mohamad
%A Soheila Holakoei
%A Amir Hossein Hamidian
%A Robert Erik Sammelson
%J Journal of Molecular Structure
%@ 0022-2860
%D 2009

[Download]