Title: Simulation of 2D 1 H homo- and 1 H– 13 C heteronuclear NMR spectra of organic molecules by DFT calculations of spin–spin coupling constants and 1 H and 13 C-chemical shifts
Abstract: Simulation of 2D 1H homo- and 1H–13C heteronuclear NMR spectra of organic molecules are here suggested as a tool in the structure elucidation of organic compounds. DFT calculations of 1H and 13C chemical shifts are performed on a sample compound, the ethyl ester of the exo-2-norbornanecarbamic acid, with the mPW1PW91 method using the 6-31G(d) basis set, following a full optimization of the geometry. Homo and heteronuclear spin–spin coupling constants are also calculated, providing full prediction of the common 2D 1H–1H COSY, 2D 1H–13C HSQC, and 2D 1H–13C HMBC.
Publication Year: 2003
Publication Date: 2003-10-27
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 23
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