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...
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Published in | Journal of fluorine chemistry Vol. 88; no. 2; pp. 127 - 137 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
27.03.1998
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Subjects | |
Online Access | Get full text |
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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. |
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ISSN: | 0022-1139 1873-3328 |
DOI: | 10.1016/S0022-1139(98)00111-0 |