Clemar Schurrer

Proton resonance for oscillating field of the order of static magnetic field

A spin decoupling method in nuclear quadrupole resonance spin echo experiment is used to detect the proton magnetic resonance absorption spectrum. The behavior of proton resonance in alpha phase of polycrystalline p-dichlorobenzene as a function of the intensity of the proton decoupling oscillating field (H(2)) is measured. Good agreement between the experimental resonance frequency and Shirleys theory for a non-interacting 1/2 spin system is observed. To our knowledge this is the first time the NMR proton frequency dependence on linear polarized excitation field intensity for H(2)/H(o) as high as 1.8 is measured.

A study of the bis(4-chlorophenyl) sulphide by 35Cl nuclear quadrupole resonance and ab initio calculations

As an extension of previous works in sulphur-substituted biphenyls, a complete pulsed 35Cl nuclear quadrupole resonance (NQR) study of the bis(4-chlorophenyl) sulphide compound is presented. In order to characterize the structural thermal behaviour of the solid phase, the NQR spectra and spin-lattice relaxation times were recorded from 80 K to 330 K. In addition, ab initio calculations at HF/3-21G* and 6-31G* levels were performed in order to obtain information about the equilibrium geometry and the torsional potential of the free bis(4-chlorophenyl) sulphide molecule. The NQR study results show that the title compound presents a unique stable crystalline phase in the scanned temperature range. This phase diagram contrasts notably with those observed at the same temperatures in bis(4-chlorophenyl) sulphone and bis(4-chlorophenyl) sulphoxide, which show an incommensurate phase transition and two-phase coexistence, respectively. The narrow NQR line observed suggests that the 35Cl atoms in the unit cell are in crystallographic equivalent positions. Ab initio calculations for the free molecule show that the symmetry point group is C2 and the dihedral angle is 60°. The results are discussed and compared with the known information about the sulphone and sulphoxide derivatives. The effect of the interphenyl linking group is also discussed, in order to understand the evolution of the phase diagram in this group of compounds.

NQR study of bis(4-chlorophenyl)sulphoxide

A pulsed nuclear quadrupolar resonance (NQR) study was performed on bis(4-chlorophenyl)sulphoxide. In order to characterize the structural thermal behaviour, the NQR spectra were recorded from 80 to 350 K. The results suggest the coexistence of two crystalline phases over the whole scanned temperature range. In spite of the very close molecular structure of the compound with the bis(4-chlorophenyl)sulphone, there is no evidence of any incommensurate phase transition. This fact demonstrates the fundamental role of the molecular group linking phenyl rings in the appearance of a normal - incommensurate phase transition in biphenyl-type compounds.