The 13C NMR CP-MAS spectrum of 2-naphthylphenylsulfoxide in the solid state displays line broadening effects due to the restricted rotation about the Ph-S bond. Line shape simulation of the temperature dependent traces allowed the corresponding barrier to be determined in the solids (14.7 kcal mol-1). By making use of the information obtained from single crystal X-ray diffraction, this barrier could be satisfactorily reproduced by theoretical calculations (14.5 kcal mol-1) that take into account the correlated phenyl motion involving a large set of molecules in the crystalline state
Conformational Studies by Dynamic NMR. 99. Experimental and Computed Determination of Rotation Barriers in the Crystalline State: the Case of Naphthylphenylsulfoxide.
LUNAZZI, LODOVICO;MAZZANTI, ANDREA;
2004
Abstract
The 13C NMR CP-MAS spectrum of 2-naphthylphenylsulfoxide in the solid state displays line broadening effects due to the restricted rotation about the Ph-S bond. Line shape simulation of the temperature dependent traces allowed the corresponding barrier to be determined in the solids (14.7 kcal mol-1). By making use of the information obtained from single crystal X-ray diffraction, this barrier could be satisfactorily reproduced by theoretical calculations (14.5 kcal mol-1) that take into account the correlated phenyl motion involving a large set of molecules in the crystalline stateFile in questo prodotto:
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