Incommensurate Phase Transition in 4,4'-Dichlorodiphenyl Sulfone

Kasano, Hironobu; Koshiba, Takafumi; Kasatani, Hirofumi; Terauchi, Hikaru

doi:10.1143/jpsj.59.408

Cited by 33 publications

(18 citation statements)

References 3 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As in previous re®nements of the atomic modulation, one modulation vector is supposed to characterize all satellites. The modulation wavevector could be roughly identi®ed as a Ã + 0.22b Ã or À0.78b Ã , which are the same as the experimentally measured ones (Kasano et al, 1990;Zu Â n Ä iga et al, 1993).…”

Section: Figuresupporting

confidence: 69%

“…Ishit et al (1992) suggested that the incommensurate modulation is linked to the soft mode which shows a signi®-cant intramolecular twisting of the phenyl rings in the molecule. X-ray and neutron diffraction have shown that the wavevector of the incommensurate modulation, q = À0.78b Ã , varies smoothly with temperature in the whole IC phase (Kasano et al, 1990;Zu Â n Ä iga et al, 1993). The IC modulated waves were measured and were related to both atomic displacements and the dihedral and bending angles of the molecule (Zu Â n Ä iga et al, 1993).…”

Section: Figurementioning

confidence: 99%

See 1 more Smart Citation

Molecular dynamics investigations of modulated phases in organic materials

Pan

Chapuis

2004

Acta Cryst Sect A

View full text Add to dashboard Cite

In order to apply the molecular dynamics (MD) method to simulate modulated phases in organic materials, a compensating external pressure tensor is proposed to compensate for the de®ciencies of the force ®eld applied in the simulation. MD can well reproduce modulated phases that have been measured by diffraction. Mechanisms of incommensurate modulation are revealed from the simulations. Details of the structures relating to the origins and mechanisms giving rise to the formation of modulated phases are presented.

show abstract

Section: Figuresupporting

confidence: 69%

Section: Figurementioning

confidence: 99%

Molecular dynamics investigations of modulated phases in organic materials

Pan

Chapuis

2004

Acta Cryst Sect A

View full text Add to dashboard Cite

show abstract

“…The incommensurate modulation was found to be one-dimensional with a modulation wave vector q ≈ 0.80b* which is weakly temperature dependent [4,6]. Both lattice dynamics and Raman measurements indicate that the soft mode includes a significant intramolecular twist of the phenyl rings in the molecule [4,5].…”

Section: Introductionmentioning

confidence: 92%

“…The mechanism of the phase transition was analysed [4][5][6][7] by studying the lattice dynamics within a rigid-body approximation for BCPS molecules. The incommensurate modulation was found to be one-dimensional with a modulation wave vector q ≈ 0.80b* which is weakly temperature dependent [4,6]. Both lattice dynamics and Raman measurements indicate that the soft mode includes a significant intramolecular twist of the phenyl rings in the molecule [4,5].…”

Section: Introductionmentioning

confidence: 99%

NMR line shape analysis in the incommensurate phase of bis(4‐chlorophenyl)sulfone

Taye¹,

Michel

2004

Physica Status Solidi (b)

View full text Add to dashboard Cite

High quality single BCPS crystals were used to study the influence of a structurally incommensurate (IC) modulation on the line shape in 35 Cl NMR spectra where the phase transition from the normal into the IC phase at ca. 150 K is clearly reflected in the appearance of an asymmetric frequency distribution with edge singularities. The line shape calculations are performed in a temperature range where the validity of the plane wave limit may be assumed. In nice agreement with an X-ray analysis of the rotational symmetry modes in the IC phase by Zuniga et al., the evaluation of the 35 Cl NMR frequency distributions is based on the IC modulation of the Euler angles which describe the orientation of 35 Cl NMR quadrupole coupling tensor in the crystal frame.

show abstract

“…The dihedral angle between the planes of the aromatic rings is 79.27 and the angle between the plane of each ring and the common Cl-S-Cl plane is 84.6 . The structural phase transition was investigated by Kasano et al [3]. It has been found that the crystal shows the normal-incommensurate phase transition at 150 K with the modulation wave vector q = 0.78 b*.…”

Section: Introductionmentioning

confidence: 99%

35Cl Nuclear Magnetic Resonance Study in Bis(4-Chlorophenyl)Sulphone [(ClC6H4)2SO2]

Taye

Michel

2002

phys. stat. sol. (b)

View full text Add to dashboard Cite

Cl NMR measurements of the central transitions (--1/2 $ +1/2) on a multidomain crystal of bis(4-chlorophenyl)sulphone (BCPS) were performed at room temperature. The quadrupole tensors and the temperature dependence of the 35 Cl NMR resonance frequencies have been analysed. Since the Larmor frequency n L is of comparable size with the quadrupole frequency n Q an exact solution of the problem of the eigenvalues for a system of spins with I = 3/2 in presence of an external magnetic field was necessary in order to evaluate the principal values, the directions of the principal axes, and the asymmetry parameter h of the quadrupole coupling tensor from the angular dependent NMR spectra. The conclusions from the NMR measurements are in very good agreement with the results of the 35 Cl nuclear quadrupole resonance (NQR) and the X-ray diffraction (XRD) studies on BCPS.

show abstract

Incommensurate Phase Transition in 4,4'-Dichlorodiphenyl Sulfone

Cited by 33 publications

References 3 publications

Molecular dynamics investigations of modulated phases in organic materials

Molecular dynamics investigations of modulated phases in organic materials

NMR line shape analysis in the incommensurate phase of bis(4‐chlorophenyl)sulfone

35Cl Nuclear Magnetic Resonance Study in Bis(4-Chlorophenyl)Sulphone [(ClC6H4)2SO2]

Contact Info

Product

Resources

About