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 state
JOURNAL OF ORGANIC CHEMISTRY
D. Casarini; L. Lunazzi; A. Mazzanti; P. Mercandelli; A. Sironi
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/4598
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