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
D. Casarini, L. Lunazzi, A. Mazzanti, P. Mercandelli, A. Sironi (2004). Conformational Studies by Dynamic NMR. 99. Experimental and Computed Determination of Rotation Barriers in the Crystalline State: the Case of Naphthylphenylsulfoxide. JOURNAL OF ORGANIC CHEMISTRY, 69, 3574-3577 [10.1021/jo049843p].
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 stateI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
