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

Solid‐state 13C NMR spectra of 14N‐containing compounds obtained under CPMAS conditions often show asymmetric doublets arising from the unaveraged 13C,14N residual dipolar coupling. A similar result has recently been noticed in deuteriated samples, whose 13C resonances showed the combined effect of 13C,2H dipolar and scalar couplings. A simple approach, easily adaptable to a desk microcomputer, is described for simulating 13C line shapes for arbitrary values of quadrupole parameters, CX (X = 14N, 2H) distances, external field and orientation of the internuclear vector in the axis system where the electric field gradient tensor is diagonal.

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