Study of the multiplet nature in shpol'skii effect: Host n-heptane crystalline structure by X-ray diffraction and guest coronene position by ESR

Merle, A. M.; Lamotte, M.; Risemberg, S.; Hauw, C.; Gaultier, J.; Grivet, Jean‐Philippe

doi:10.1016/0301-0104(77)87004-3

Cited by 44 publications

(18 citation statements)

References 14 publications

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“…We start by generating crystal structures of the n-alkanes, using the experimentally available x-ray structures. [33][34][35][36][37][38] Table II contains the cell parameters of the alkanes, which were used to generate initial alkane crystals. Dispersion forces are exquisitely sensitive to the intermolecular distances, and the present computations are very sensitive to the adopted cell parameters of the host lattices; good x-ray data are in fact a prerequisite for successful modeling.…”

Section: B Computational Methodology: Molecular Mechanics and Dynamimentioning

confidence: 99%

Normal and defective perylene substitution sites in alkane crystals

Leontidis

Heinz

Palewska

et al. 2001

The Journal of Chemical Physics

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Articles you may be interested inLow temperature single molecule spectroscopy using vibronic excitation and dispersed fluorescence detection The Shpol'skii system perylene in n-hexane: A computational study of inclusion sitesWe examine experimentally and computationally the nature of substitution of perylene in polycrystalline solid alkane matrices ͑Shpol'skii systems͒. The technique of low temperature excitation-emission matrix spectroscopy is used to determine all substitution sites in alkane matrices from hexane to decane. A theoretical method from the group of Jortner ͓Shalev et al., J. Chem. Phys. 95, 3147 ͑1991͔͒, which was extended and applied by us to this problem in the past ͓Wallenborn et al., J. Chem. Phys. 112, 1995 ͑2000͔͒, allows one to separate the perylene sites in all alkanes into normal and defective sites. Normal sites are obtained by direct substitution of two alkane molecules by a perylene molecule, while defective sites are derived from normal sites by eliminating one of the four nearest neighbors of perylene in the lattice planes parallel to the chromophore. We discuss the strengths and limitations of the present theoretical treatment, which can serve as a valuable supplement and guide to line-narrowing and single-molecule spectroscopic investigations of impurity centers in low-temperature solids.

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Section: B Computational Methodology: Molecular Mechanics and Dynamimentioning

confidence: 99%

Normal and defective perylene substitution sites in alkane crystals

Leontidis

Heinz

Palewska

et al. 2001

The Journal of Chemical Physics

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“…Seebach et al [11] have employed lithium salts to increase the solubility and to improve the yield in the solid-phase synthesis of peptides that have a high propensity for aggregation by the formation of b structures. The addition of lithium iodide to the transmembrane peptide leads to specific stable metal complexes that can be detected in high ion yield and which allow simple determination of the molecular mass (Figure 1 b).…”

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confidence: 99%

“…The X-ray measurement temperature is not given for n-pentane. [9] n-Hexane was investigated at À 115 8C, [10] n-heptane at À 173 8C, [11] and noctane at approximately À 60 8C. [9,12] The structure determinations for n 5, 6, 8 were undertaken with Weissenberg techniques and for n 7 with a two circle diffractometer.…”

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confidence: 99%

The Melting Point Alternation in the Short-Chainn-Alkanes: Single-Crystal X-Ray Analyses of Propane at 30 K and ofn-Butane ton-Nonane at 90 K

Boese¹,

Weiss²,

Bläser³

1999

Angew. Chem. Int. Ed.

379

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A less dense packing is observed in the odd-numbered n-alkanes compared to the even-numbered members, which consequently lowers melting temperatures. The reason for this is that the even-numbered n-alkanes have optimal intermolecular interactions at both ends (see the picture on the left), while the odd-numbered ones possess these only at one end-at the other end the intermolecular distances are longer (right).

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“…For n-pentane, we studied a structure based on the experimental one 38 and another structure similar to that of n-heptane. 41 Computer graphics visualizations of selected crystal structures used in this work are shown in Fig. 1.…”

Section: A Monte Carlo Simulationsmentioning

confidence: 99%

“…[36][37][38][39][40][41][42] The structure from experimental data was used to generate an initial guess. We developed a computer code which searches for the maximum packing density of hard chains in the all trans conformation.…”

Section: A Monte Carlo Simulationsmentioning

confidence: 99%

Solid-fluid equilibrium in molecular models of n -alkanes

Malanoski

Monson

1999

The Journal of Chemical Physics

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Determination of fluid-solid transitions in model protein solutions using the histogram reweighting method and expanded ensemble simulationsThe fluid-solid equilibrium for a charged hard sphere model revisitedWe present a study of the solid-fluid phase equilibrium for flexible hard sphere site united atom models of n-alkanes using Monte Carlo computer simulation. We have considered models with different torsional potentials to examine the effect this has on the phase diagram. Extensive calculations of the fluid and solid phase equations of state have been made and solid phase free energies have also been determined. The initial solid phase structure used for each system was that which allows the chains to reach the highest density at close packing. The data for hard core chain models have been used as a reference system in a generalized van der Waals or mean field calculation of the n-alkane phase diagrams. This theory reproduces trends in the triple point temperature seen in experimental data. These trends are interpreted in terms of the changes in the close packed densities of the solids with chain length and the effect of the torsional energy on the relative stability of the fluid and solid phases.

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Study of the multiplet nature in shpol'skii effect: Host n-heptane crystalline structure by X-ray diffraction and guest coronene position by ESR

Cited by 44 publications

References 14 publications

Normal and defective perylene substitution sites in alkane crystals

Normal and defective perylene substitution sites in alkane crystals

The Melting Point Alternation in the Short-Chainn-Alkanes: Single-Crystal X-Ray Analyses of Propane at 30 K and ofn-Butane ton-Nonane at 90 K

Solid-fluid equilibrium in molecular models of n -alkanes

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