Simulation of 2D 1H homo- and 1H–13C heteronuclear NMR spectra of organic molecules by DFT calculations of spin–spin coupling constants and 1H and 13C-chemical shifts

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.