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WIREs Comput Mol Sci
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NMR spectroscopy: quantum‐chemical calculations

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Abstract The first‐principles computation of nuclear magnetic resonance parameters, in particular chemical shift and spin–spin coupling tensors, is reviewed. After a brief nontechnical introduction into the methodology behind such calculations, selected applications from chemistry and biochemistry in solution and the solid state are highlighted. Special attention is called to cases wherein theory can help in structure determination and refinement, as well as in the interpretation of the observables. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 634–647 DOI: 10.1002/wcms.63 This article is categorized under: Theoretical and Physical Chemistry > Spectroscopy

Revision of structural assignments confirmed by NMR computation: (a) Hexacyclinol (left, original proposal; right, revised structure; after Ref 59), (b) Nankakurine A (original assignment: X = CH2, Y = NH, reversed after revision, cf. Ref 60).

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Anisotropies of chemical shifts illustrated as isosurfaces of chemical shifts in space (red and yellow denoting deshielding and shielding, respectively, by 0.1 ppm). Triquinacene (left) shows areas of increased shielding compared with the combined effect of three‐ethylene moieties (right), indicative of homoconjugation in the former. (Reprinted with permission from Ref 105. Copyright 2009 Elsevier Ltd.)

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Illustration how the protonation state of the active site in peroxovanadium chloroperoxidase is predicted to affect the line shape of the magic angle spinning solid‐state 51V NMR signal (His = histidine). (Reprinted with permission from Ref 89. Copyright 2009 American Chemical Society.)

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(a) Trimeric unit of campho[2,3‐c]pyrazole in the solid; 1H and 13C chemical shifts were assigned with the help of DFT computations (Ref 85) and (b) molecular structure of thymole, the crystal structure of which has been refined with the aid of DFT‐computed 1H chemical shifts (Ref 90).

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Structures of the potassium‐bound Oxy‐1.5 DNA quadruplex (a) and a guanine quartet, indicating the trans H‐bond spin–spin couplings h2JNN and h3JNC' (b); color code: C, grey; N, blue; O, red.

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