Conformational Studies by Dynamic NMR. 99. Experimental and Computed Determination of Rotation Barriers in the Crystalline State: The Case of Naphthylphenylsulfoxide
Articolo
Data di Pubblicazione:
2004
Citazione:
Conformational Studies by Dynamic NMR. 99. Experimental and Computed Determination of Rotation Barriers in the Crystalline State: The Case of Naphthylphenylsulfoxide / D. Casarini, L. Lunazzi, A. Mazzanti, P. Mercandelli, A. Sironi. - In: JOURNAL OF ORGANIC CHEMISTRY. - ISSN 0022-3263. - 69:10(2004), pp. 3574-3577.
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.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
D. Casarini, L. Lunazzi, A. Mazzanti, P. Mercandelli, A. Sironi
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