Case Studies Combining Experimental and Computational NMR

5 CASE STUDIES COMBINING EXPERIMENTAL AND COMPUTATIONAL NMR METHODS 

This section will briefly describe selected examples encompassing the importance of a multidisciplinary approach involving experimental and computational NMR methods as well as the correlation with information taken from single-crystal and powder XSD (PXRD), to better understand the supramolecular structure and function 

1 Combining Calculated Chemical Shifts andJ-mediatedNMRExperiments 

FIGURE 12.2 Calculated chemical shieldings versus measured CSs for and H using CASTER Reprinted with permission from Ref. [36]. Copyright 2012, American Chemical Society. 

2 Computing Electric Field Gradient Tensors to Study Cl, and Quadrupolar Spins Recent advances in theory and computing power have made the computation of the electric field gradient (EFG) tensor parameters possible by first-principles methods and made quadrupolar spins a more valuable source of chemical information in solids. This section focuses on recent advances on the computational and experimental studies of APIs exploiting Cl, and quadrupolar nuclei. 

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