The crystal structure of the monoclinic form of<i>n</i>-hexadecanol

Abrahamsson, Sixten; Larsson, Gisela; Sydow, Erik von

doi:10.1107/s0365110x60001862

Cited by 117 publications

(75 citation statements)

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“…The alcohols were commercial grade samples from the Continental Oil Company and were labelled 'Alfols'. The spacing for hexadecanol, 37-06/~, is close to the value 37.2 +_ 0.15~ given by Abrahamsson et al (1960). The alkanes were supplied by Dr. T. E. Daubert of the Chemical Engineering Department, Pennsylvania State University; they came from the Humphrey-Wilkinson Co., North Haven, Connecticut and were said to be better than 99 Nyburg and Potworowski (1973).…”

Section: Resultssupporting

confidence: 67%

Use of Long-Spacing Alcohols and Alkanes for Calibration of Long Spacings from Layer Silicates, Particularly Clay Minerals

Brindley

1974

Clays and clay miner.

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Abstract--Lattice spacings of layer silicates, particularly clay minerals, may exceed 20 A. The errors in measuring lattice spacings increase rapidly for spacings greater than about 10 A and diffraction angles 20 tess than about 10 ~ Long-chain organic compounds, such as normal alcohols, ClcC2o, and normal alkancs (paraffins), Cz6-C3o, provide useful calibrations for lattice spacings in the range 10-50 A. The basal spacings of the calibrating substances are determined from their higher order reflections in the angular range where reflections from quartz and silicon are used as standards. INTRODU(.qI'IONThe measurement of lattice spacings greater than about 10A. in layer silicates, particularly in clay minerals, is subject to several sources of error, of which some arise in the conventional use of diffractometers, and others are related to the nature of the diffracting materials and the diffraction process itself. Kittrick (1960) emphasized that when X-ray diffractometers are adjusted by observing reflections from silicon or quartz powders, any lack of perfection in the adjustment or in the instrument itself becomes greatly magnified when measurements are made at small angles. If To improve the accuracy of long spacing measurements, Kittrick (1960) recommended that diffractometers be adjusted with respect to an accurately known long spacing reflection and showed that the strong (010) reflection from cholesterol could be so used. Cholesterol has d(010)= 33"6 ~ I = 100, and d(020) = 16.8 A., I = 12, (see X-Ray Powder Data File,

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Section: Resultssupporting

confidence: 67%

Use of Long-Spacing Alcohols and Alkanes for Calibration of Long Spacings from Layer Silicates, Particularly Clay Minerals

Brindley

1974

Clays and clay miner.

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“…For the C31 alcohol monolayer simulation, the monolayer was constructed using an ensemble of 61 alcohol molecules (C n H 2nϩ1 OH, nϭ31, all-trans conformation͒, using the chain conformations published elsewhere, 26,51 and arranged according to experimentally determined packing parameters, chain tilt, and intermolecular distances as found in C31 alcohol monolayers under ice nucleation conditions. 25,26 Using the same methodology described above, the monolayer ICR ͑i.e., the -OH headgroup ensemble͒ was then positioned over each respective I h interface, with the plane containing the -OH headgroups oriented parallel to the I h interface.…”

Section: Polypeptide and Monolayer Placementmentioning

confidence: 99%

An energy-based mapping method for identifying the in-plane orientations of polypeptides and other macromolecules at crystalline interfaces

Dai

Evans

2000

The Journal of Chemical Physics

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We present an energy-based algorithm, POINTER, which can determine the permissible alignments of a polypeptide ͑or other macromolecule͒ with respect to the lattice vectors of an interfacial surface ͑this alignment is defined by the angle ͒. The algorithm represents both the interface and the macromolecule in three dimensions. For each value of , incremental moves of the macromolecule occur in the x, y, z direction along the orientation, as well as rotation ͑, ␥, ͒ of either the macromolecular chain or the interfacial slab. We utilized a simple forcefield that consists of a dipole-dipole, dipole-charge, or charge-charge electrostatic interaction term and a Lennard-Jones attraction-repulsion term to describe the nonbonding interactions between macromolecular atoms and interfacial atoms. We benchmarked our method by modeling ice-and mineral-interaction polypeptides on various Miller planes of hexagonal ice and inorganic solids, respectively. In addition, we searched phase space for a simpler, nonpolypeptide system: The ice-nucleating C31 alcohol monolayer ͑comprised of 61 C31 molecules͒ in contact with the ͕001͖ plane of hexagonal ice. Our results indicate that the POINTER simulation method can reproduce the macromolecule orientation observed for each benchmark system. In addition, our simulations point to a number of factors-polypeptide binding site structure, the positioning of hydrophobic residues near the interface, and interface topology-which can influence the adsorption orientation of polypeptides on hexagonal ice and inorganic solids.

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“…There is sufficient information only on t,he low-temperature y-form of n-hexadecanol Ck,H3,0H [3, 41. As shown by X-ray analysis its unit cell is monoclinic (class C;,,, space group A 2/a) with parameters a = 8.95 -4, b = 4.93 -4, c = 88.1 A, /? = 122'23' [4]. A unit cell contains eight molecules forming two layers parallel to the ab-plane.…”

Section: The N-hexadecanol Crystal Structurementioning

confidence: 99%

Effect of Deuteration on the Davydov Splitting and on the Shape of the Absorption Band of OH Stretching Vibrations in Alcohol Monocrystals

Mikhailov

Savel'ev

Sokolov

et al. 1973

Physica Status Solidi (b)

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A theoretical investigation has been made of the dependence of the shape and breadth of the absorption band for stretching vibrations V O H in hydrogen bonds of an alcohol crystal on the concentration of an isotopic impurity. It is shown that the structure of the V O H band is caused by Davydov splitting. The local mode frequencie8 arising 011 deuteration of an individual alcohol molecule are calculated using the Green's function method and the introduction of such impurity molecules into the crystal is found to lead to an effective drsintegration of the hydrogen-bonded chain to shorter chains. A method is proposed of constructing the absorption V O H band contour. The V O H absorption band contour is constructed for various concentrations of deuterated molecules under the assumption of their random distribution. The splitting of the V O H doublet decreases with increasing concentration of deoterated molecules, owing to the effective decrease of the lengths of the chain formed by hydrogen bonds in an alcohol crystal. QJIH KpHcTanna cnHpTa TeopeTwrecm m y s e~a ~~B H C M M O C

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The crystal structure of the monoclinic form ofn-hexadecanol

Cited by 117 publications

References 1 publication

Use of Long-Spacing Alcohols and Alkanes for Calibration of Long Spacings from Layer Silicates, Particularly Clay Minerals

Use of Long-Spacing Alcohols and Alkanes for Calibration of Long Spacings from Layer Silicates, Particularly Clay Minerals

An energy-based mapping method for identifying the in-plane orientations of polypeptides and other macromolecules at crystalline interfaces

Effect of Deuteration on the Davydov Splitting and on the Shape of the Absorption Band of OH Stretching Vibrations in Alcohol Monocrystals

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