Resumen de Pressure dependence on Raman spectra of the molecular crystal 4-(benzenesulfonyl)-morpholine (7 pages)

T.A. De Toledo, E.D. Silva, J.L.B. Faria, L.E. Da Silva, P.S. Pizani

• The structural and vibrational properties of 4-(benzenesulfonyl)-morpholine, C_(10)H_(13)NO_(3)S, have been studied using multinuclear (^(1)H and ^(13)C) 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.