1 article(s) from Braga, Carolyne B
Most stable conformers of 1 and 2 obtained theoretically at the ωB97X-D/aug-cc-pVTZ level.
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Three possible dispositions presented by geometries of the analyzed compounds 1−4.
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Most stable conformers of 3 and 4 obtained theoretically at the ωB97X-D/aug-cc-pVTZ level.
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(a) QTAIM molecular graphs ; (b) NCI isosurfaces generated with S = 0.6 au and blue−green−red scali...
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(a) QTAIM molecular graphs; (b) NCI isosurfaces generated with S = 0.6 au and blue−green−red scalin...
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Definition of the selected dihedral angles for the studied compounds.
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Beilstein J. Org. Chem. 2017, 13, 925–937, doi:10.3762/bjoc.13.94
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