Microcomputer simulation of solid-state 13C NMR line shapes affected by quadrupolar nuclei

OLIVIERI, A.C.; FRYDMAN, L.; MARIANO GRASSELLI; DIAZ, L.E.

MAGNETIC RESONANCE IN CHEMISTRY

JOHN WILEY & SONS LTD

Año: 1988 vol. 26 p. 615 - 618

0749-1581

Solid-state I3C NMR spectra of "N-containing compounds obtained under CPMAS conditions often show asymmetric doublets arising from the unaveraged l3C,l4N residual dipolar coupling. A similar result has recently been noticed in deuteriated samples, whose "C resonances showed the combined effect of %,*H dipolar and scalar couplings. A simple approach, easily adaptable to a desk microcomputer, is described for simulating "C line shapes for arbitrary values of quadrupole parameters, C-X (X = I4N, ´H) distances, external field and orientation of the internuclear vector in the axis system where the electric field gradient tensor is diagonal.