Hydrogen bonding in solids correlation of spectroscopic and crystallographic data

Novák, A.

doi:10.1007/bfb0116438

Cited by 1,411 publications

(533 citation statements)

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“…Early vibrational spectroscopic 4 studies by Villepin and Novak [10][11][12] and single crystal far infrared study by Wyncke et al 13 attracted many other researchers to tackle the dynamics of this crystal using deuteron NMR 14 , ac conductivity measurements 15 , Raman 16,17 , high pressure X-ray 18 and neutron diffraction 19 , teraherz spectroscopy accompanied with density functional theory calculation 20 and Car-Parrinello molecular dynamics simulation 21 .…”

Section: Introductionmentioning

confidence: 99%

Evidence of Polaron Excitations in Low Temperature Raman Spectra of Oxalic Acid Dihydrate

2016

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Low temperature Raman spectra of oxalic acid dihydrate (8K -300 K) both for polycrystalline and single crystal phase show strong variation with temperature in the interval from 1200 to 2000 cm -1 . Previous low temperature diffraction studies all confirmed the stability of the crystal P21/n phase with no indications of any phase transition, reporting the existence of a strong hydrogen bond between the oxalic acid and a water molecule. A new group of Raman bands in the 1200 -1300 cm -1 interval below 90 K is observed, caused by possible loss of the centre of inversion.This in turn could originate either due to disorder in hydroxyl proton positions, or due to proton transfer from carboxylic group to water molecule. The hypothesis of proton transfer is further supported by the emergence of new bands centered at 1600 cm -1 and 1813 cm -1 , which can be explained with vibrations of H3O + ions. The broad band at 1600 cm -1 looses intensity, while the band at 1813 cm -1 gains intensity on cooling. The agreement between quantum calculations of vibrational spectra and experimentally observed Raman bands of hydronium ions in oxalic acid sesquihydrate crystal corroborate this hypothesis.

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Section: Introductionmentioning

confidence: 99%

Evidence of Polaron Excitations in Low Temperature Raman Spectra of Oxalic Acid Dihydrate

2016

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“…McCord et al [1999a, p. 11,847] pointed out that the hydrogen bonds associated with waters of hydration in at least some of these salts are about the same strength as or somewhat stronger than those in water ice [Novak, 1974]. This is indicated partly by the energies of the water absorption bands.…”

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confidence: 99%

Thermal and radiation stability of the hydrated salt minerals epsomite, mirabilite, and natron under Europa environmental conditions

McCord¹,

Orlando²,

Teeter³

et al. 2001

J. Geophys. Res.

111

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Abstract. We report studies on the thermal and radiolytic stability of the hydrated salt minerals epsomite (MgSO4o7H20), mirabilite (Na2SO4 ß 10H20 ), and natron (Na2CO3 ß 10H20 ) under the low-temperature and ultrahigh vacuum conditions characteristic of the surface of the Galilean satellite Europa. We prepared samples, ran temperature-programmed dehydration (TPD) profiles and irradiated the samples with electrons. The TPD profiles are fit using Arrhenius-type first-order desorption kinetics. This analysis yields activation energies of 0.90+0.10, 0.70+0.07, and 0.45_+0.05 eV for removal of the hydration water for epsomite, natron, and mirabilite, respectively. A simple extrapolation indicates that at Europa surface temperatures (_<130 K), epsomite should remain hydrated over geologic timescales (-1011-10 TM years), whereas natron and mirabilite may dehydrate appreciably in approximately 108 and 103 years, respectively. A small amount of SO 2 was detected during and after 100 eV electron-beam irradiation of dehydrated epsomite and mirabilite samples, whereas products such as 0 2 remained below detection limits. The upper limit for the 100 eV electron-induced damage cross section of mirabilite and epsomite is -10 -19 cm 2. The overall radiolytic stability of these minerals is partially due to (1) the multiply charged nature of the sulfate anion, (2) the low probability of reversing the attractive Madelung (mostly the attractive electrostatic) potential via Auger decay, and (3) solid-state caging effects. Our laboratory results on the thermal and radiolytic stabilities of these salt minerals indicate that hydrated magnesium sulfate and perhaps other salts could exist for geologic timescales on the surface of Europa. [1998, 1999a] proposed from the NIMS spectroscopic evidence that these absorptions were due to hydrated (and not just hydroxylated) minerals, with the most likely candidate matehals being

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“…2). 4 Its maximum intensity should be expected in the spectra taken at 110°and at 70°with respect to the Z c axis if the a OHO mode transition moments are directed along the betaine dimer OÐ Ð ÐO lines. Our results presented in Fig.…”

Section: Betaine Dimers Internal Vibrationsmentioning

confidence: 96%

“…This formation energy is independently 'measured' by the a NH 2 and s NH 2 stretching vibrations appearing in the 3360-3287 cm 1 wavenumber range (Tables 1 and 2). Their mean value of ¾3324 cm 1 and an isotopic ratio 4 They can be located in a group of the weakest NHX bonds formed in different solids. 4,24 …”

Section: Relations Between Energies Of Amino Group Inversion and Hydrmentioning

confidence: 99%

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Raman, infrared and ¹³C NMR studies on betaine–sulfamic acid (2:1) crystal and its hydrogen bonds

Ilczyszyn

2003

J Raman Spectroscopy

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The betaine-sulfamic acid (2 : 1) crystal complex has been investigated by infrared and Raman experiments in polarized light and by cross-polarization magic angle spinning 13 C NMR. Very short and symmetric hydrogen bonds formed by acidic protons and betaine carboxylate groups ( -COO -H -OOC -) + are characterized by the Raman tensor a (R) available from Raman symmetric stretching vibrations of the carboxylic groups and by the 13 C shielding tensor s of these groups. The principal components of the both tensors were found as to be strongly related: s ii = 93.12 + 0.125a (R) ii . The sulfamate NH 2 group reorientation was characterized by Raman bandshape analysis at different temperatures. The energy of very weak O· · ·H -N -H· · ·O hydrogen bonds between the sulfamate and betaine moieties was characterized in this way.

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Hydrogen bonding in solids correlation of spectroscopic and crystallographic data

Cited by 1,411 publications

References 117 publications

Evidence of Polaron Excitations in Low Temperature Raman Spectra of Oxalic Acid Dihydrate

Evidence of Polaron Excitations in Low Temperature Raman Spectra of Oxalic Acid Dihydrate

Thermal and radiation stability of the hydrated salt minerals epsomite, mirabilite, and natron under Europa environmental conditions

Raman, infrared and ¹³C NMR studies on betaine–sulfamic acid (2:1) crystal and its hydrogen bonds

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Hydrogen bonding in solids correlation of spectroscopic and crystallographic data

Cited by 1,411 publications

References 117 publications

Evidence of Polaron Excitations in Low Temperature Raman Spectra of Oxalic Acid Dihydrate

Evidence of Polaron Excitations in Low Temperature Raman Spectra of Oxalic Acid Dihydrate

Thermal and radiation stability of the hydrated salt minerals epsomite, mirabilite, and natron under Europa environmental conditions

Raman, infrared and 13C NMR studies on betaine–sulfamic acid (2:1) crystal and its hydrogen bonds

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Raman, infrared and ¹³C NMR studies on betaine–sulfamic acid (2:1) crystal and its hydrogen bonds