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The (13)C 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

the journal of organic chemistry

Conformational Studies by Dynamic NMR. 99.<sup>1</sup> Experimental and Computed Determination of Rotation Barriers in the Crystalline State: The Case of Naphthylphenylsulfoxide

Conformational Studies by Dynamic NMR. 99.1 Experimental and Computed Determination of Rotation Barriers in the Crystalline State: The Case of Naphthylphenylsulfoxide

Conformational Studies by Dynamic NMR. 99.¹ Experimental and Computed Determination of Rotation Barriers in the Crystalline State: The Case of Naphthylphenylsulfoxide