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• W2033748652 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." @default.
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• W2033748652 date "2003-11-01" @default.
• W2033748652 modified "2023-09-23" @default.
• W2033748652 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" @default.
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• W2033748652 doi "https://doi.org/10.1016/j.tet.2003.10.001" @default.
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