Vibrational spectra and quantum chemical calculations of some polyfluoroethers

Vibrational spectroscopy and Density Functional Theory (DFT) quantum chemical calculations, have been used to investigate structure and chemical properties of some fluorinated ethers. A good agreement between experimental and theoretical results has been obtained. Interesting conformational behaviou...

Full description

Saved in:
Bibliographic Details
Published inJournal of fluorine chemistry Vol. 88; no. 2; pp. 127 - 137
Main Authors Radice, S., Causà, M., Marchionni, G.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 27.03.1998
Subjects
Conformational properties
DFT
Polyfluoroethers
Quantum chemical calculations
Vibrational spectroscopy
Polyfluoroethers
DFT
Quantum chemical calculations
Vibrational spectroscopy
Conformational properties
Online AccessGet full text

Cover

More Information
Summary:Vibrational spectroscopy and Density Functional Theory (DFT) quantum chemical calculations, have been used to investigate structure and chemical properties of some fluorinated ethers. A good agreement between experimental and theoretical results has been obtained. Interesting conformational behaviour has been observed and interpreted for C-H bonds in difluoromethyl end groups. These effects help in understanding the chemical behaviour of these compounds, since C-H equilibrium bond length and bond dissociation energy (BDE) can be correlated with Vibrational properties.
ISSN:0022-1139
1873-3328
DOI:10.1016/S0022-1139(98)00111-0