Title : structure and vibrational spectra of the enol form of hexafluoro- acetylacetone. a density functiona ( structure and vibrational spectra of the enol form of hexafluoro- acetylacetone. a density functiona )
Authors: Sayyed Faramarz Tayyari , ,
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Abstract
Molecular and vibrational structure of 1,1,1,6,6,6-hexafluoropentane-2,4-dione (hexafluoro-acetylacetone) have been investigated by means of density functional theory (DFT) calculations and have been compared with those of acetylacetone, the parent molecule. According to the theoretical calculations HFAA has an asymmetric structure with hydrogen bond strength of about 12 kcal mol−1, about 6 kcal mol−1 less than that of acetylacetone. This weakening of hydrogen bond is consistent with frequency shifts for OH/OD stretching, OH/OD out of plane bending and O···O stretching modes upon substitution of methyl hydrogen atoms with fluorine atoms. The symmetric structure based on electron diffraction data is interpreted as superposition of two asymmetric structures. © 2002 Elsevier Science B.V. All rights reserved.
Keywords
, vibrational spectra; hexafluoro- acetylacetone; 1, 1, 1, 6, 6, 6- hexafluoropentane -2, 4-dione; density functional theory
@article{paperid:201094,
author = {Tayyari, Sayyed Faramarz and , },
title = {structure and vibrational spectra of the enol form of hexafluoro- acetylacetone. a density functiona},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
year = {2001},
month = {December},
issn = {1386-1425},
pages = {1669--1679},
numpages = {10},
keywords = {vibrational spectra; hexafluoro- acetylacetone; 1;1;1;6;6;6- hexafluoropentane -2;4-dione; density functional theory},
}
%0 Journal Article
%T structure and vibrational spectra of the enol form of hexafluoro- acetylacetone. a density functiona
%A Tayyari, Sayyed Faramarz
%A ,
%J Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
%@ 1386-1425
%D 2001
