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Molecular conformations of a partially halogenated ether: A study based on infrared spectroscopy and density functional theory calculations

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Title: Molecular conformations of a partially halogenated ether: A study based on infrared spectroscopy and density functional theory calculations
Authors: Tommasini, M.1 matteo.tommasini@polimi.it, Castiglioni, C.1, Milani, A.1, Zerbi, G.1, Radice, S.2, Toniolo, P.2, Grossi, C.2, Picozzi, R.2, Di Meo, A.2, Tonelli, C.2
Source: Journal of Fluorine Chemistry. Mar2006, Vol. 127 Issue 3, p320-329. 10p.
Subjects: Spectrum analysis, Organic compounds, Infrared spectroscopy, Infrared spectra
Abstract: Abstract: A new partially halogenated ether (ClCF2CF(CF3)OCF2CH3) has been synthesized and characterized using DSC, GC, 1H and 19F NMR, IR. The experimental infrared spectra of this “flexible” molecule have been successfully interpreted on the basis of reliable Density Functional Theory calculations. An efficient method useful for the identification of the many stable conformers has been developed and applied. Infrared spectra of the stable conformers have been simulated after full geometry optimization. The results obtained allow detection of conformation-sensitive bands, making possible the interpretation of fine details in the spectra. [Copyright &y& Elsevier]
Copyright of Journal of Fluorine Chemistry is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 20527592
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Molecular conformations of a partially halogenated ether: A study based on infrared spectroscopy and density functional theory calculations
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  Data: <searchLink fieldCode="AR" term="%22Tommasini%2C+M%2E%22">Tommasini, M.</searchLink><relatesTo>1</relatesTo><i> matteo.tommasini@polimi.it</i><br /><searchLink fieldCode="AR" term="%22Castiglioni%2C+C%2E%22">Castiglioni, C.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Milani%2C+A%2E%22">Milani, A.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zerbi%2C+G%2E%22">Zerbi, G.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Radice%2C+S%2E%22">Radice, S.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Toniolo%2C+P%2E%22">Toniolo, P.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Grossi%2C+C%2E%22">Grossi, C.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Picozzi%2C+R%2E%22">Picozzi, R.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Di+Meo%2C+A%2E%22">Di Meo, A.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Tonelli%2C+C%2E%22">Tonelli, C.</searchLink><relatesTo>2</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Fluorine+Chemistry%22">Journal of Fluorine Chemistry</searchLink>. Mar2006, Vol. 127 Issue 3, p320-329. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Spectrum+analysis%22">Spectrum analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Organic+compounds%22">Organic compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Infrared+spectroscopy%22">Infrared spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Infrared+spectra%22">Infrared spectra</searchLink>
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  Data: Abstract: A new partially halogenated ether (ClCF2CF(CF3)OCF2CH3) has been synthesized and characterized using DSC, GC, 1H and 19F NMR, IR. The experimental infrared spectra of this “flexible” molecule have been successfully interpreted on the basis of reliable Density Functional Theory calculations. An efficient method useful for the identification of the many stable conformers has been developed and applied. Infrared spectra of the stable conformers have been simulated after full geometry optimization. The results obtained allow detection of conformation-sensitive bands, making possible the interpretation of fine details in the spectra. [Copyright &y& Elsevier]
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  Data: <i>Copyright of Journal of Fluorine Chemistry is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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