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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...
Quantum chemical calculations at mPW1PW91 level, with full geometry optimization, using the 6-31g(d) basis set, and GIAO (gauge including atomic orbitals) 13 C NMR chemical shifts using the 6-31g(d,p) basis set, are here utilized as a support to define the configurational features of the natural product passifloricin A, whose previously proposed relative configuration has been recently...
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