Sulfur-33 NQR investigation of the electric-field-gradient tensor in an organosulfur compound

Abstract

Abstract 33S nuclear quadrupole resonance (NQR) frequencies of 33S-enriched S-4-phenyl 4-toluenethiosulfonate were observed in the range of 22.96–23.31 MHz at temperatures between 110 and 300 K. A single sharp signal was observed at all the temperatures. The two-dimensional (2D) nutation echo method was applied at 150 K, providing the 33S electric field gradient (EFG) tensor information, the quadrupolar coupling constant, C Q, of 42.3 MHz and the asymmetry parameter, ηQ, of 0.80(9). Quantum chemical calculations were performed to obtain the 33S EFG tensor orientations with respect to the molecular frame.