TY  - JOUR
T1  - Computational Evaluation on Molecular Stability and  Reactivity of Some Dimethylglyoximato-Nickel Complexes from DFT
AU  - Kichou, Noura
AU  - Guechtouli, Nabila
AU  - Taferghennit, Manel
AU  - Hank, Zakia
PY  - 2023
DA  - December
DO  - 10.55549/epstem.1404331
JF  - The Eurasia Proceedings of Science Technology Engineering and Mathematics
JO  - EPSTEM
PB  - ISRES Publishing
WT  - DergiPark
SN  - 2602-3199
SP  - 157
EP  - 162
VL  - 25
LA  - en
AB  - Complexes Nickel  constitute a very widespread axis in coordination chemistry and in medicine, because of their application as well as their activity. The Ni(III) species which aroused the interest of many biochemists, the three last decades, was identified to be the active entity of many enzymes, in particular, in hydrogenases. It is also mentioned for its powerful catalytic properties in biological and chemical processes. The Ni(IV) species, for its part, is known for its marked oxidizing capacities. In this work,  we were interested in  the theoretical study of  Two complexes  of dimethylglyoximato-nickel , using the DFT method, with the functional B3LYP function and  LANL2DZ basis set, using Gaussian 03 program package.  The experimental results, IR, 1H NMR  and electronic spectra (UV) were compared to those obtained theoretically using. The energetic, structural and electronic parameters were determined for ligand and each studied complexes. Bending energies were also theoretically evaluated for each complexes.
KW  - NICKEL
KW  - Dimethylglyoxime
KW  - DFT
KW  - Reactivity
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UR  - https://doi.org/10.55549/epstem.1404331
L1  - https://dergipark.org.tr/en/download/article-file/3597114
ER  -