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 H-1 homo- and H-1-C-13 heteronuclear NMR spectra of organic molecules are here suggested as a tool in the structure elucidation of organic compounds. DFT calculations of H-1 and C-13 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 H-1-H-1 COSY, 2D H-1-C-13 HSQC, and 2D H-1-C-13 HMBC. (C) 2003 Elsevier Ltd. All rights reserved.