Complete 1H and 13C NMR signal assignments and chemical shift calculations of four 1,2,4-oxadiazole-based light-emitting liquid crystals.

In this article, we describe the complete 1H and 13C NMR signal assignments of four 1,2,4-oxadiazoles possessing light-emitting liquid crystal properties. These results were obtained by using one- and two-dimensional NMR techniques as well as GIAO (PCM) calculations at B3LYP/6-311++G(d,p) level for compounds 1 and 2a– d. The computed values are in good agreement with the ones obtained experimentally. In addition, some previously unexplained thermotropic features of compounds 2a– d could be clarified with the help of the geometry optimization calculations carried out by us. [ABSTRACT FROM AUTHOR]