Solvent influence on the carbonyl stretching band shape of ethyl trifluoroacetate

Hernanz, A.; Troitiño, D.; Morcillo, J.

doi:10.1016/0022-2860(86)85108-0

Cited by 5 publications

(2 citation statements)

References 5 publications

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“…Although this characteristic stretching band lies in the 1700−1800 cm -1 range, its precise location for each molecular species is not only dependent upon the specific functional group containing the CO but also dependent upon the solvent environment of the CO species as well. That solvent induced shift (Δν̄) is substantial, amounting to as much as 35 cm -1 in ketones, , 27 cm -1 for aldehydes, 31 cm -1 in esters, − and 47 cm -1 for carboxylic acids, when compared to their respective gas phase positions.…”

Section: Introductionmentioning

confidence: 99%

Reaction Field Models for the Solvent Influence upon the Fundamental Carbonyl Vibrational Peak of 2-Butanone in Aprotic Media

Kolling

1996

J. Phys. Chem.

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The solvent-induced shift of the fundamental vibrational mode of the carbonyl group in 2-butanone was measured in 27 solvents using FTIR techniques. Eight model formulations for the reaction field of the solvent in which the dielectric continuum is specified in terms of dielectric constant ( ), optical dielectric constant (n 2 ), and effective dielectric constant ( p ) were applied to the solvent dependence of the carbonyl band. The critical tests for these models included both their statistical fit and their predicted value for the ν j gas for the carbonyl band. Most of the f( ) and f( ,n 2 ) functions including the Kirkwood, McRae, and Block-Walker parameters clearly demonstrate that solvent dipolarity-polarizability is the dominant effect upon ν j(CdO) in 21-23 aprotic solvents. However, a two-term MO perturbation statement in both f( ) and a cross-product function proved to be a better overall model than those using only a single parameter. The poorest fits to the ν j(CdO) data were encountered with continuum statements in terms of the p quantity.

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Section: Introductionmentioning

confidence: 99%

Reaction Field Models for the Solvent Influence upon the Fundamental Carbonyl Vibrational Peak of 2-Butanone in Aprotic Media

Kolling

1996

J. Phys. Chem.

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“…The spectral slit width was kept at 1.5 cm-', similar to the spectral slit width used in the IR study. 6 The ratio of spectral slit width to full-width at half-height (FWHH) of the band was below 0.15. In spite of the low value of this ratio, the possible finite slit width distortion on observed Raman bands was corrected according to Tanabe and Hiraishi's equation :' A 4 , z = AV",ZC1 -(s/Avq,z)21 (1) where AV:,~ is the true Raman FWHH, is the observed or apparent Raman FWHH and s is the spectral slit width.…”

Section: Methodsmentioning

confidence: 99%

Raman study of the ν(CO) mode of ethyl trifluoroacetate in solution. Reorientational and vibrational relaxation

Hernanz

Troitiño

1988

J Raman Spectroscopy

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The reorientational and vibrational correlation functions of the carbonyl stretching mode of ethyl trifluoroacetate have been determined from its infrared and Raman band shapes in solution in hexane, CCI, , CS, and CHCI, . Reorientational motion is less hindered in hexane and CCI, than in CS, or CHCI,. Kubo and Rothschild's and Oxtoby's stochastic theories have been applied to describe the experimental correlation functions. An intermediate modulation regime is observed in the solvents used. The fastest modulation corresponds to CS, . Fisher and Laubereau's isolated binary collision model for vibrational dephasing does not account for the observed vibrational widths.

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Solvent influence on the υ(CO) band shape of ethyl acetate

Hernanz¹

1988

Journal of Molecular Liquids

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Solvent influence on the carbonyl stretching band shape of ethyl trifluoroacetate

Cited by 5 publications

References 5 publications

Reaction Field Models for the Solvent Influence upon the Fundamental Carbonyl Vibrational Peak of 2-Butanone in Aprotic Media

Reaction Field Models for the Solvent Influence upon the Fundamental Carbonyl Vibrational Peak of 2-Butanone in Aprotic Media

Raman study of the ν(CO) mode of ethyl trifluoroacetate in solution. Reorientational and vibrational relaxation

Solvent influence on the υ(CO) band shape of ethyl acetate

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