Structure elucidation of small organic molecules by contemporary computational chemistry methods
Author:
Funder
Ministry of Science and ICT
Publisher
Springer Science and Business Media LLC
Subject
Organic Chemistry,Drug Discovery,Molecular Medicine
Link
http://link.springer.com/content/pdf/10.1007/s12272-020-01277-4.pdf
Reference75 articles.
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4. Bally T, Rablen PR (2011) Quantum-chemical simulation of 1H NMR spectra. 2. Comparison of DFT-based procedures for computing proton–proton coupling constants in organic molecules. J Org Chem 76(12):4818–4830. https://doi.org/10.1021/jo200513q
5. Barone G, Duca D, Silvestri A, Gomez-Paloma L, Riccio R, Bifulco G (2002) Determination of the relative stereochemistry of flexible organic compounds by ab initio methods: conformational analysis and Boltzmann-averaged GIAO 13C NMR chemical shifts. Chem Eur J 8(14):3240–3245. https://doi.org/10.1002/1521-3765(20020715)8:14%3c3240::AID-CHEM3240%3e3.0.CO;2-G
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