²¹Ne and ¹³¹Xe NMR study of electric field gradients and multinuclear NMR study of the composition of a ferroelectric liquid crystal

Abstract This study has two goals. First, the electric field gradient (EFG) present in the liquid-crystalline phases of ferroelectric FELIX-R&D is determined using NMR spectroscopy of noble gases ²¹Ne and ¹³¹Xe. The ²¹Ne and ¹³¹Xe NMR spectra were recorded over a temperature range, which covers all the mesophases of FELIX-R&D: nematic N*, smectic A, and smectic C*. The spin quantum number of both ²¹Ne and ¹³¹Xe is 3/2. Their electric quadrupole moment interacts with the EFG at the nuclear site, which in liquid-crystalline phases results in the NMR spectra of the triplet structure, instead of a singlet detectable in the isotropic phase. The total EFG experienced by the noble gas nuclei consists of two contributions; one arises from the quadrupole moments of the liquid crystal molecules (external contribution) and the other one from the deformation of the electron distribution of the atoms (deformational contribution). The total EFGs determined from the ¹³¹Xe and ²¹Ne quadrupole splittings are very similar in the nematic and smectic A phases but differ in the smectic C* phase, being about twice larger in the ²¹Ne case which stems from the larger deformation of the xenon electron cloud than that of neon. For the first time, EFG was determined also in the smectic C* phase applying noble gas NMR spectroscopy. Second, the structure of molecules which, as a mixture, compose the used ferroelectric liquid crystal, FELIX-R&D, is determined by applying a number of various NMR methods and sophisticated spectral analysis. In this part, NMR spectra were recorded from FELIX-R&D/CDCl3 solution. The NMR spectral analysis was divided into four subsystems with over 13 000 000 nonzero intensity transitions. It appeared that FELIX-R&D is composed of three phenyl pyrimidine derivatives and a chiral dopant with fluorine in the asymmetric carbon atom