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

• T.A. De Toledo ^[1] ; E.D. Silva ^[1] ; J.L.B. de Faria ^[1] ; L.E. Da Silva ^[2] ; P.S. Pizani ^[3]
  1. [1] Universidade Federal de Mato Grosso

     Universidade Federal de Mato Grosso

     Brasil

     
  2. [2] Universidade Federal do Paraná

     Universidade Federal do Paraná

     Brasil

     
  3. [3] Universidade Federal de São Carlos

     Universidade Federal de São Carlos

     Brasil

     

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• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 69, Nº. 6, 2023
• Idioma: inglés
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• Resumen

  • 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.