title: Conformational studies by dynamic NMR. 99. Experimental and computed determination of rotation barriers in the crystalline state: the case of naphthylphenylsulfoxide.
abstract: 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
authors.affiliation: Chemistry Department, University of Basilicata, Potenza, Italy.
authors.forename: Daniele
authors.initials: D
authors.lastname: Casarini
authors.forename: Lodovico
authors.initials: L
authors.lastname: Lunazzi
authors.forename: Andrea
authors.initials: A
authors.lastname: Mazzanti
authors.forename: Pierluigi
authors.initials: P
authors.lastname: Mercandelli
authors.forename: Angelo
authors.initials: A
authors.lastname: Sironi