ORTEP view of 1 with atom‐numbering scheme and displacement ellipsoids drawn with 25 % of probability level.

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(a) A view of the unit cells of 1 along the b axis and (b) molecular...

ORTEP view of 1 with atom‐numbering scheme and displacement ellipsoids...

C−H⋅⋅⋅N and C−H⋅⋅⋅S intramolecular interaction present in the crystal...

Crystal packing diagram of 1 in the b axis direction.

Energy framework corresponding to the different energy components (a)...

Synthesis, Structural Characterization, X‐ray, Hirshfeld Surfaces, DFT calculations, In Silico ADME Approach and a Molecular Docking Study of a New Nickel(II) Complex

Article

Full-text available

Oct 2022

Rafael Aparecido Souza
Vito Labruna Cunha
Eduardo de Faria Franca
[...]
Carolina Gonçalves Oliveira

In this study, synthesis, characterization, DFT and evaluation of the theoretical antibacterial activity through molecular docking of two different Nickel(II) complexes based on 2‐acetylpyridine‐N(4)‐R‐thiosemicarbazone are described. The ligand where R=ethyl is named L¹ and its complex [NiII(L¹)2] (Complex 1) while, for the second complex, R is ph...