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1 article(s) from Braga, Carolyne B

Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and ³J_HH 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

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Figure 1: Most stable conformers of 1 and 2 obtained theoretically at the ωB97X-D/aug-cc-pVTZ level.

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Figure 2: Three possible dispositions presented by geometries of the analyzed compounds 1−4.

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Figure 3: Most stable conformers of 3 and 4 obtained theoretically at the ωB97X-D/aug-cc-pVTZ level.

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Figure 4: (a) QTAIM molecular graphs [30]; (b) NCI isosurfaces generated with S = 0.6 au and blue−green−red scali...

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Figure 5: (a) QTAIM molecular graphs; (b) NCI isosurfaces generated with S = 0.6 au and blue−green−red scalin...

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Figure 6: Definition of the selected dihedral angles for the studied compounds.

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Published 17 May 2017

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

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