H-2, C-13 NMR and Ab Initio Calculations Applied to the SmC* Phase: Methodology and Case Studies

Recently several liquid crystals having a chiral smectic C phase (SmC*) have been studied by means of NMR spectroscopy combined with ab initio calculations. The advantage of exploiting different experimental techiques, such as H-2 and C-13 NMR, and the possibility to calculate relevant spectroscopic quantities, such as C-13 chemical shift tensors, by means of ab initio methods, is here discussed based on recent results obtained on several ferroelectric liquid crystal compounds. Orientational order parameters, conformational and structural features can be determined in a self consistent way by applying this combined approach