A simple relationship between the infra-red stretching frequencies and the hydrogen bond distances in crystals

Bellamy, L. J.; Owen, A. J.

doi:10.1016/0584-8539(69)80027-9

Cited by 124 publications

(38 citation statements)

References 9 publications

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“…0.7; O, 0.83; OH, 0.728. calate and the hydroxyl groups of the clay. As shown in Table 5, this estimate is 2.80/~, in good agreement with 2.75 A estimated from the empirical calculation of Bellamy and Owen (1969) and 2.80(12) estimated from XRD.…”

Section: Infraredsupporting

confidence: 86%

Nuclear Magnetic Resonance, Infrared, and X-ray Powder Diffraction Study of Dimethylsulfoxide and Dimethylselenoxide Intercalates with Kaolinite

Raupach

Barron

Thompson

1987

Clays and clay miner.

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Abstract--Dimethylselenoxide (DMSeO) forms three structurally resolvable intercalates with kaolinite (d(001) = 10.95, 11.26, and 11.38 ~). The 11.26-,~ kaolinite : DMSeO intercalate is structurally analogous to the 3-D ordered kaolinite: DMSO intercalate (d(001) = 11.22 ,~). Infrared and solid-state 778e nuclear magnetic resonance data indicate that all DMSeO molecules are equivalent in the structure and, therefore, that the 11.26-ik kaolinite : DMSeO intercalate structure is C-face centered. Structural model refinement from X-ray powder diffraction (XRD) data further support this conclusion (P1, a = 5.195(2), b = 8.990(4), c = 11.946(5) ~, a = 91.33(2) ~ ~ = 109.39(2)*, ? = 89.77(2)~ The kaolinite : DMSO intercalate structure was subsequently re-refined from the XRD profile in C-face centered P1. The derived orientation of the DMSO and DMSeO molecules with respect to the basal plane of their respective intercalates is in agreement with polarized infrared measurements of the angles with ab of S=O (40.3*) and Se=O (38.8 ~ for the 11.26-~ intercalate. The locations of the organic molecules also agree with observed infrared band splittings and perturbations. Interatomic distances calculated from the band shifts agree with those for the XRD derived structures.The 11.38-A kaolinite: DMScO intercalate is closely related to the 11.26-A intercalate, the main differences being a 2-fold disorder in the orientation of the DMSeO molecule and less penetration of the kaolinite ditrigonal cavity by that molecule. The 10.95-,~ kaolinite: DMSeO intercalate, displaying disorder parallel to [ 110], was obtained from the 11.26-or 11.38-A intercalates by removal of some DMSeO.

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Section: Infraredsupporting

confidence: 86%

Nuclear Magnetic Resonance, Infrared, and X-ray Powder Diffraction Study of Dimethylsulfoxide and Dimethylselenoxide Intercalates with Kaolinite

Raupach

Barron

Thompson

1987

Clays and clay miner.

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“…These infrared vibrations in compound 1 are observed at 761, 753, 750, 744 and 736 cm -1 ; the two red compounds, [34]. The bands are, however, too broad to allow a study with comparision of H-bond distances, also because of the lattice EtOH and MeOH OH-stretching vibrations, which occur in the same region.…”

Section: Ligand Field and Infrared Spectroscopymentioning

confidence: 97%

Distortion Isomerism of Cu(II) Chloride Adducts with Bis(2-benzimidazolyl)ethane. Synthesis, Characterization, X-ray Structures and Spectroscopy of Four Different Isomers

et al. 2007

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“…The most precise semi-empirical relation describing the decrease of stretching frequency vibrations in comparison to vibration of free OH was proposed by Bellamy and Owen (1969). According to these authors the decrease of frequency in cm-1 can be calculated from the Lennard-Jones 12-6 potential function:…”

Section: Bond Length Calculationsmentioning

confidence: 99%

New Approach to the Problem of the Interlayer Bonding in Kaolinite

Więckowski¹

1976

Clays and clay miner.

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Abstract--The possibility of recording the absorption band which is related to oscillations of free OH in a superficial plane of the octahedral sheet of kaolinite inspired the present authors to review the problem of cohesion forces in kaolinite. Structural and spectroscopic criteria as applied to kaolinite proved that the cohesion of adjacent kaolinite layers may be estimated in terms of bent hydrogen bonds. Energy calculations were performed with the aid of a Lennard-Jones function using a modified linear model of the hydrogen bonds. The entire energy is composed of four terms described by the general potential function, van der Waals repulsion and an electrostatic attraction. The energy values of the individual terms are within the limits characteristic of each of them.

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A simple relationship between the infra-red stretching frequencies and the hydrogen bond distances in crystals

Cited by 124 publications

References 9 publications

Nuclear Magnetic Resonance, Infrared, and X-ray Powder Diffraction Study of Dimethylsulfoxide and Dimethylselenoxide Intercalates with Kaolinite

Nuclear Magnetic Resonance, Infrared, and X-ray Powder Diffraction Study of Dimethylsulfoxide and Dimethylselenoxide Intercalates with Kaolinite

Distortion Isomerism of Cu(II) Chloride Adducts with Bis(2-benzimidazolyl)ethane. Synthesis, Characterization, X-ray Structures and Spectroscopy of Four Different Isomers

New Approach to the Problem of the Interlayer Bonding in Kaolinite

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