The nature of “A,B,C”-type infrared spectra of strongly hydrogen-bonded systems; pseudo-maxima in vibrational spectra

Claydon, M. F.; Sheppard, N.

doi:10.1039/c29690001431

Cited by 151 publications

(42 citation statements)

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“…The O–H(Si) bonds are part of the strong H‐bonding system in the α‐C 2 SH structure, which lowers their stretching frequency. The ν 1 ‐O–H(Si) vibration gives rise to the so‐called ABC triplet . In the case of α‐C 2 SH, the ABC triplet is caused most probably by Fermi resonance of the fundamental ν 1 ‐O–H(Si) stretching mode and the first overtones of the in‐plane δ‐O–H(Si) and out‐of‐plane γ‐O–H(Si) libration vibrations of the same hydroxyl.…”

Section: Resultsmentioning

confidence: 99%

A Modular Concept of Crystal Structure Applied to the Thermal Transformation of α‐C₂SH

2014

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A single crystal of a-Ca 2 [HSiO 4 ](OH) (a-C 2 SH) was repeatedly imaged at room temperature with synchrotron mid-infrared microscopy after heating to 310°C, 340°C, 370°C, and 400°C respectively. The mechanisms of the observed phase transformations are discussed on the basis of a modular concept of the crystal structures. All images show domains of dellaite, Ca 6 [Si 2 O 7 ][SiO 4 ](OH) 2 , which are predominantly formed in the core of the crystal. In the crystal rim area a-C 2 SH persists in higher abundance. The mechanism of the phase transformation of a-C 2 SH into dellaite includes the following: (1) O. We suggest that reaction (1) cannot be completed at ambient pressure. Thus in the regions close to the rim of the crystals we expect the formation of x-C 2 S, which starts along the crystal edges according to Ca 2 [HSiO 4 ](OH) ? Ca 2 SiO 4 + H 2 O. Based on a modular concept, a structural relationship between a-C 2 SH, killalaite, dellaite, and x-C 2 S has been established. Similarities and differences in the thermal behavior of a-C 2 SH and afwillite have been highlighted.

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Section: Resultsmentioning

confidence: 99%

A Modular Concept of Crystal Structure Applied to the Thermal Transformation of α‐C₂SH

2014

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“…Thus, the transmission ''window'' is caused by an overlap and Fermi resonance of these modes with the broad O-H stretching band (50). Counter argument: Due to the strong anharmonicity of strongly H-bonded O-H vibrations, the overtones must not be calculated by a simple multiplication.…”

Section: Ftir Spectroscopy On Mnooh Polymorphsmentioning

confidence: 98%

Hydrogen Bonding and Jahn–Teller Distortion in Groutite,α-MnOOH, and Manganite,γ-MnOOH, and Their Relations to the Manganese Dioxides Ramsdellite and Pyrolusite

Köhler

Armbruster

Libowitzky

1997

Journal of Solid State Chemistry

232

153

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“…The OÀH stretching bands of oxoanions are commonly broad and have a characteristic "ABC"-type structure, which is an indication of hydrogen bonding. [31][32][33][34][35] In Figure 5 A, the Type-B OH stretching bands of arsenate adsorbed on goethite for 2.90 pH 10.7 and a total arsenate concentration of 1.90 mmol m À2 are compared with those bands of several model oxoanion species in solution. From the spectra of the model complexes, we make the following empirical correlation: A Type-B OH stretching band centered at about 2240 cm À1 is an indication of an unprotonated arsenate (that is hydrogen-bonded to water) or a singly protonated arsenate, while a Type-B band at about 2390 cm À1 indicates a doubly or triply protonated arsenate.…”

Section: Ir Spectroscopymentioning

confidence: 99%

Rethinking Arsenate Coordination at the Surface of Goethite

Loring

Sandström

Norén

et al. 2009

Chemistry A European J

124

125

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A fundamental precept of geochemistry is that arsenate coordinates at mineral surfaces in a predominately bridging-bidentate fashion. We show that this is incorrect for the model system, arsenate adsorbed at the surface of goethite (alpha-FeOOH), using a combination of XRD, EXAFS, and IR spectroscopic results. We report the crystal structure of pentaamminecobalt(III) arsenate, which consists of monodentate-coordinated metal-arsenato complexes that have Co-As distances of only 3.25 A. This result implies that metal-arsenic distances are not diagnostic for the coordination mode of arsenate. We show that the K-edge EXAFS spectra of pentaamminecobalt(III) arsenate and arsenate-goethite surface complexes are strikingly similar, which suggests that arsenate could be coordinated at the goethite surface in a monodentate fashion. Refinements of the k(3)-weighted EXAFS spectra of arsenate adsorbed on goethite results in values of CN(As-Fe) between 0.8-1.1 (+/-0.7), and there is no evidence that the coordination mode of arsenate changes as a function of pH or arsenate surface coverage. We report IR spectra from the first simultaneous IR and potentiometric titration of arsenate adsorbed on deuterated goethite (alpha-FeOOD) in D(2)O, and we show for the first time the As-O stretching bands of arsenate-goethite surface complexes. We deduce that arsenate-goethite surface complexes are un-, singly, or doubly protonated, depending on pH, from a principal component analysis of the As-O stretching region and an interpretation of the Type-B OH stretching region. In summary, our cumulative results show that arsenate coordinates at the water-goethite interface in a predominately monodentate fashion. Furthermore, we find no evidence for bridging-bidentate coordination, which is a finding that impacts oxoanion bioavailability and challenges theories of mineral dissolution and surface complexation.

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The nature of “A,B,C”-type infrared spectra of strongly hydrogen-bonded systems; pseudo-maxima in vibrational spectra

Abstract: The multiple maxima in "A,B,C"-type i,r. spectra of hydrogen-bonded systems are caused by Fermi resonance of vOR (broad band) with 28,, and 2yo, such that the minima correspond to the overtone frequencies.

Cited by 151 publications

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A Modular Concept of Crystal Structure Applied to the Thermal Transformation of α‐C₂SH

A Modular Concept of Crystal Structure Applied to the Thermal Transformation of α‐C₂SH

Hydrogen Bonding and Jahn–Teller Distortion in Groutite,α-MnOOH, and Manganite,γ-MnOOH, and Their Relations to the Manganese Dioxides Ramsdellite and Pyrolusite

Rethinking Arsenate Coordination at the Surface of Goethite

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The nature of “A,B,C”-type infrared spectra of strongly hydrogen-bonded systems; pseudo-maxima in vibrational spectra

Abstract: The multiple maxima in "A,B,C"-type i,r. spectra of hydrogen-bonded systems are caused by Fermi resonance of vOR (broad band) with 28,, and 2yo, such that the minima correspond to the overtone frequencies.

Cited by 151 publications

References 0 publications

A Modular Concept of Crystal Structure Applied to the Thermal Transformation of α‐C2SH

A Modular Concept of Crystal Structure Applied to the Thermal Transformation of α‐C2SH

Hydrogen Bonding and Jahn–Teller Distortion in Groutite,α-MnOOH, and Manganite,γ-MnOOH, and Their Relations to the Manganese Dioxides Ramsdellite and Pyrolusite

Rethinking Arsenate Coordination at the Surface of Goethite

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A Modular Concept of Crystal Structure Applied to the Thermal Transformation of α‐C₂SH

A Modular Concept of Crystal Structure Applied to the Thermal Transformation of α‐C₂SH