A guide to small-molecule structure assignment through computation of (1H and 13C) NMR chemical shifts
Author:
Publisher
Springer Science and Business Media LLC
Subject
General Biochemistry, Genetics and Molecular Biology
Link
http://www.nature.com/articles/nprot.2014.042.pdf
Reference45 articles.
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3. Cramer, C.J. Chapter 8 (density functional theory) in Essentials of Computational Chemistry 2nd edn. (John Wiley & Sons, 2004).
4. Jain, R., Bally, T. & Rablen, P.R. Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets. J. Org. Chem. 74, 4017–4023 (2009).
5. Lodewyk, M.W., Siebert, M.R. & Tantillo, D.J. Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic and synthetic organic chemistry. Chem. Rev. 112, 1839–1862 (2011).
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