Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and 3JHH coupling constant analyses

Weslley G. D. P. Silva, Carolyne B. Braga and Roberto Rittner

Beilstein J. Org. Chem. 2017, 13, 925–937. doi:10.3762/bjoc.13.94

Supporting Information

Supporting Information File 1: QTAIM and NCI molecular graphs for the most stable conformers of compounds 1 and 2; 1H NMR spectra for the studied compounds; potential energy surfaces and contour maps for the L-cysteine methyl ester; comparison of the energies, populations and other relevant structural parameters for the conformers of the L-cysteine methyl ester in several theoretical levels; detailed procedures for preparation of the compounds.
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