ANALYSIS OF NMR LINESHAPES OF RIGID-LATTICE MULTISPIN SYSTEMS .1. PROTON-RESONANCE

An efficient general method of simulating NMR lineshapes of rigid multiproton molecules is described. Powder line shapes are obtained as summations of the spectra calculated for uniformly distributed orientations of the molecules, supplemented by interpolation to reduce computer time and subjected to intermolecular broadening. Simulated spectra are shown to agree well with low-temperature experimental spectra obtained for the clathrate deuteriohydrates of dichloromethane, ethylene oxide and sulfide, and trimethylene oxide, and for cyclopropane in perchloropropene glass. Lineshapes expected for rigid square and tetrahedral arrays of protons are presented. © 1979.