A Neutron and X‐Ray Diffraction Study of the Binary Liquid Aromatic System Benzene‐Hexafluorobenzene I. The Pure Components

Bartsch, E.; Bertagnolli, Helmut; Schulz, G. J.; Chieux, P.

doi:10.1002/bbpc.19850890214

Cited by 51 publications

(29 citation statements)

References 38 publications

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“…A similar conclusion was drawn by Bartsch et al [6] using neutron scattering data measured at 25 C. Bochynski et al [7,8] qualitatively assigned the peaks at 410, 515 and 615 pm in the X-ray radial distribution function at 20 C to the stacked, perpendicular T and L arrangements, respectively. On the other hand, the result by a pulsed neutron total scattering experiment at room temperature supported the T configuration in which two molecules are inclined at about 73 [9].…”

Section: Introductionsupporting

confidence: 75%

“…Much attention has been paid for its hexagonal molecular structure by many chemists and a lot of investigations have been done. The structural studies for liquid benzene have also been performed by the X-ray [1][2][3][4][5][6][7][8] and neutron scattering methods [6,[9][10][11], and computer simulation [10][11][12]. Narten [5] reported that the liquid structure of benzene at 25 C is similar to that found in the crystalline state.…”

Section: Introductionmentioning

confidence: 99%

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Liquid structure of benzene and its derivatives as studied by means of X-ray scattering

Katayama

Ashiki

Amakasu

et al. 2010

Physics and Chemistry of Liquids

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The liquid structures of benzene, toluene, aniline, benzaldehyde and nitrobenzene were investigated by the X-ray scattering method. The X-ray scattering data were analysed by a method without constructing any structure models. The obtained liquid structure of benzene is different from the previous X-ray scattering results which were derived from the quasilattice structure for the liquid based on the crystal structure of benzene. This is because a molecular arrangement which is not found in the crystal structure is left out of consideration. In liquid toluene, benzaldehyde and nitrobenzene, two molecules are associated with the dipole-dipole interaction in the antiparallel fashion. Two aniline molecules are hydrogenbonded in liquid aniline. The third molecule weakly interacts with the other two in liquid toluene, aniline and benzaldehyde. In liquid nitrobenzene, the parallel dipole-dipole interaction of the third molecule with another one is present in the coplanar form. The substituent effect on the liquid structures is discussed.

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Section: Introductionsupporting

confidence: 75%

Section: Introductionmentioning

confidence: 99%

Liquid structure of benzene and its derivatives as studied by means of X-ray scattering

Katayama

Ashiki

Amakasu

et al. 2010

Physics and Chemistry of Liquids

View full text Add to dashboard Cite

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“…The density (ρ) is the total mass over the current volume averaged over the simulations, (1) Experimental densities as a function of temperature were taken from refs 74,75 . The error bar of ρ equals the corresponding standard deviation.…”

Section: Methodsmentioning

confidence: 99%

Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator

et al. 2007

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The polarizable empirical CHARMM force field based on the classical Drude oscillator has been extended to the aromatic compounds benzene and toluene. Parameters were optimized for benzene and then transferred directly to toluene, with parameters for the methyl moiety of toluene taken from the previously published work on the alkanes. Optimization of all parameters was performed against an extensive set of quantum mechanical and experimental data. Ab initio data was used for determination of the electrostatic parameters, the vibrational analysis, and in the optimization of the relative magnitudes of the Lennard-Jones parameters. The absolute values of the Lennard-Jones parameters were determined by comparing computed and experimental heats of vaporization, molecular volumes, free energies of hydration and dielectric constants. The newly developed parameter set was extensively tested against additional experimental data such as vibrational spectra in the condensed phase, diffusion constants, heat capacities at constant pressure and isothermal compressibilities including data as a function of temperature. Moreover, the structure of liquid benzene, liquid toluene and of solutions of each in water were studied. In the case of benzene, the computed and experimental total distribution function were compared, with the developed model shown to be in excellent agreement with experiment.

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“…Weitergehende Aussagen uber Abstands-und Winkelabhangigkeit der zwischenmolekularen Korrelationen konnten nur durch wesentlich aufwendigere experimentelle Untersuchungen, etwa Rontgen-oder Neutronenbeugung [25,26] erhalten werden.…”

Section: Oounclassified

Der Einfluß der Nahordnungsstruktur auf die chemischen Verschiebungen der Aromatenprotonen in flüssigen Mischungen von Acetonitril mit 5 aromatischen Lösungsmitteln

Boyadjiev

1987

Ber Bunsenges Phys Chem

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The proton chemical shifts of benzene, thiophene, pyridine, pyridazine and pyrimidine were measured at 298 K as a function of concentration in acetonitrile. The susceptibility values that are needed to correct the chemical shifts were evaluated according to a nmr method. The local structure of the mixtures were interpreted by using the model of hard convex bodies, assuming the predominance intermolecular repulsive forces at high densities. So it was possible to calculate the contact values of the pairdistribution function. The derivatives of these contact values were compared with the derivatives of the chemical shifts as a function of concentration. -This allows to identify different local structurs around the protons of the aromatic molecule.

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A Neutron and X‐Ray Diffraction Study of the Binary Liquid Aromatic System Benzene‐Hexafluorobenzene I. The Pure Components

Cited by 51 publications

References 38 publications

Liquid structure of benzene and its derivatives as studied by means of X-ray scattering

Liquid structure of benzene and its derivatives as studied by means of X-ray scattering

Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator

Der Einfluß der Nahordnungsstruktur auf die chemischen Verschiebungen der Aromatenprotonen in flüssigen Mischungen von Acetonitril mit 5 aromatischen Lösungsmitteln

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