Relation between O—H stretching frequency and hydrogen bond energy: re-examination of the Badger–Bauer rule

“…For example, the relatively large intercept value for phenol indicates that the validity of the linear relationship in the low-energy region [\4 kcal mol~1 (1 kcal \ 4.184 kJ)] may not be justiÐed for this molecule so that a di †erent linear relationship or even a non-linear relationship should be used to cover a wider region. 25 In general, the empirically measured relationship is over a fairly small range in *H (\10 kcal mol~1). However, the relationship between carbonyl stretch and hydrogen bond energy has recently been investigated by ab initio calculations on inter-H 2 CO acting with various cations and water.…”

Section: Hydrogen Bond Analysismentioning

confidence: 97%

Raman difference studies of protein structure and folding, enzymatic catalysis and ligand binding

Callender

Deng

Gilmanshin

1998

J. Raman Spectrosc.

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Raman di †erence spectroscopy (RDS) can be employed successfully and generally to overcome the problem of spectral crowding in Raman measurements of large macromolecules, such as proteins. In such an experiment, a protein is "taggedÏ in some way and the di †erence spectrum between the protein and its modiÐed version is measured, often by using isotope editing techniques. Subtraction of the two spectra yields the spectrum of those parts of the protein which have been tagged. In this way, the RDS spectrum contains an interpretable number of bands. RDS techniques are developed in this paper. Some recent results using Raman di †erence spectroscopy on the structures of proteins and protein complexes with small molecules are discussed to illustrate the technique. Two areas have been of special interest, one concerning how proteins bind ligands enzymatic catalysis, and the other concerning the structure of proteins and how they assemble themselves into their speciÐc biologically active shape from a disordered polypeptide chain. In addition, the interpretations of RDS spectra in terms of structure and function are outlined.

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“…d Dn OH was found by resolving the bands into two components, this work. e Dn OH according to the results of band resolution in [28]. f Experimental data for butyl acetate.…”

Section: Dnmentioning

confidence: 99%

Solvatochromism of Heteroaromatic Compounds: XXVII. Configuration Isomerism of H Complexes of Methanol with Carbonyl Compounds

et al. 2005

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The energy minimum of H complexes of methanol with carbonyl compounds corresponds to the nonlinear structure in which the bridging hydrogen atom deviates from the axis of the C=O bond. The stretching vibration bands of the OH bonds in these H complexes, observed in the IR spectra of solutions (CCl 4 ), have a complex shape or are asymmetrical, which is due to the existence of two configuration isomers differing in the direction of the H bond. Difference in the orientation of the subunits of the complex may cause significant differences in the OH stretching frequencies.It was assumed previously [23 4] that H complexes of carbonyl compounds in solution can have configurations A3C. C = O ----

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Relation between O—H stretching frequency and hydrogen bond energy: re-examination of the Badger–Bauer rule

Cited by 78 publications

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Hydration of tetraethylammonium tetrafluoroborate derived from FTIR spectroscopy

Hydration of tetraethylammonium tetrafluoroborate derived from FTIR spectroscopy

Raman difference studies of protein structure and folding, enzymatic catalysis and ligand binding

Solvatochromism of Heteroaromatic Compounds: XXVII. Configuration Isomerism of H Complexes of Methanol with Carbonyl Compounds

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