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

✍ Scribed by Alejandro Olivieri; Lucio Frydman; Mariano Grasselli; Luis Diaz

• Publisher: John Wiley and Sons
• Year: 1988
• Tongue: English
• Weight: 332 KB
• Volume: 26
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1260260716

✦ Synopsis

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.