Abstract
AbstractWe present the fully periodic calculation of nuclear magnetic resonance (NMR) chemical shifts in crystalline diamond polymorphs within density functional theory. The carbon atoms in these systems have identical fourfold coordination, their topology up to their first neighbors is completely the same. The differences occur only with respect to their second neighbors, which are oriented differently in the considered crystals. We focus on the 2H, 4H, 6H, and 15R polymorphs and compare their computed 13C NMR chemical shift spectra to that of cubic diamond. The results show that it should be possible to discriminate between the only slightly different topologies of the diamond polymorphs by means of magic‐angle‐spinning solid‐state NMR experiments. The predicted variations in the solid‐state NMR spectrum are strong enough to allow for a quantitative experimental analysis of such systems. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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