SIMULATION OF SLOW VARIABLE-ANGLE SPINNING NMR-SPECTRA - APPLICATION TO C-13 BONDED TO N

Simulations of NMR spectra for spm-1/2 nuclei in rigid solids spun at relatively slow speeds and at angles other than the magic angle are pr esented. Particular emphasis is on the case where C-13 is bonded to a quadrupolar nucleus such as N-14. The feasibility of quantitatively ex tracting the chemical-shift tensor, bond lengths through the dipolar i nteraction, and the electric-field gradient of the neighboring nucleus from a single (1-D) spectrum is demonstrated. The sensitivity of the observed changes in the spectra to changes in the physical and experim ental parameters is discussed and illustrated using nitrile C-13 spect ra of solid CH3CN. Equations are derived to extend the theory beyond t he adiabatic approximation. (C) 1996 Academic Press, Inc.