Pressure dependence on Raman spectra of the molecular crystal 4-(benzenesulfonyl)-morpholine

Abstract

The structural and vibrational properties of 4-(benzenesulfonyl)-morpholine, C10H13NO3S, have been studied using multinuclear (1H and 13C) NMR, IR and Raman spectroscopy techniques at pressures up to 3.2 GPa, as well as molecular modeling and vibrational mode assignment using DFT calculations with B3LYP functional and 6-31G (d,p) basis set and potential energy distribution (PED). Experimental and calculated spectra were compared and showed good accuracy. The sample was subjected to high pressure in the range of 0 to 3.2 GPa. The pressure measurements suggest a conformational transition for values around 0.7, 1.7 and 2.5 GPa, which was observed in some spectral regions, mainly in the high energy vibrational bands.