Complete Prediction of the 1H NMR Spectr
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Alessandro Bagno
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Article
📅
2001
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John Wiley and Sons
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English
⚖ 161 KB
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1H NMR chemical shifts and coupling constants for several aromatic and aliphatic organic molecules have been calculated with DFT methods. In some test cases (furan, o-dichlorobenzene and n-butyl chloride) the performance of several functionals and basis sets has been analyzed, and the various contri