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

CAN 141:6683 AN 2004:322098 CAPLUS (COPYRIGHT (C) 2008 ACS ON SCIFINDER (R)) 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 TEMP.-DEPENDENT TRACES ALLOWED THE CORRESPONDING BARRIER TO BE DETD. 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 THEOR. CALCNS. (14.5 KCAL MOL-1) THAT TAKE INTO ACCOUNT THE CORRELATED PH MOTION INVOLVING A LARGE SET OF MOLS. IN THE CRYST. STATE