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

Hernanz, A.

doi:10.1016/0167-7322(88)80055-2

Cited by 8 publications

(3 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%

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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%

“…a 1 ν j max (EtOAc) cm -1 ) 1.13ν j max (2-but) -201; ν j max (calcd) ( 0.55; n ) 25; r ) 0.97 (4) ν j max (EtOAc) cm -1 ) 1.55ν j max (acet) -919; ν j max (calcd) ( 0.6; n ) 13; r ) 0.95(5) …”

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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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“…Using carbon tetrachloride as solvent we were able to investigate the 1800-850 cm À1 range of the spectra, while with NMP we studied the 950-680 cm À1 region. Since the band width is known to be solvent dependent, 43,44 we have analyzed the integrated absorption intensities, A k , of TPGDA. Some of the peaks strongly overlap, so it was easier to obtain areas of doublets.…”

Section: Resultsmentioning

confidence: 99%

Application of Micro-Attenuated Total Reflectance Infrared Spectroscopy to Quantitative Analysis of Optical Fiber Coatings: Effects of Optical Contact

Stolov

Simoff

2006

Appl Spectrosc

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Micro-attenuated total reflectance (ATR) infrared spectroscopy is one of the few methods applicable for an in situ analysis of polymer coatings. In this method, the information is collected using an internal reflection element (IRE), which is brought into contact with the coated substrate. Perfect optical contact is hardly achievable for non-flat substrates and/or for those samples that cannot be well aligned with respect to the IRE. Consequently, the infrared peak intensities, their ratios, and all quantities calculated from the spectra become dependent upon the optical contact quality. In this work, we suggest a model that describes the peak intensities in terms of the optical contact. As an illustration, we apply this model to polymer-coated optical fibers. Relatively small diameters of tested fibers and their cylindrical shape result in imperfect optical contact between the sample and the IRE. Spectroscopic approaches of determining the degree of cure of polymer coatings are analyzed in view of the obtained results. Ways of minimizing the error induced by imperfect optical contact are suggested.

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