A First-Principles Theoretical Study on Electrochemical Properties of Ni(II) N2O2 Schiff Base Complexes

Electrochemical methods of analysis used in the electro-chemical decomposition in solving variousproblems, including the use of mineral and organic substances. Now days, with the help of new methods and devicesare able to determine the extent nano gram of substances.Computational methods can be replacedexperimental methodsoxidation potential revive to obtain complexes to which save time and cost.In regard to the first row transition metalSchiff base complexes as catalysts in catalytic processes are used in the calculation of oxidation potential revive theirbiochemistry that you can experience to accelerate the catalytic reactions this research, is considered. Structural andelectrochemical properties of a theoretical study of the best way to present this series of complexes, and the results arecompared with experimental data. The present research, calculations and computations of [Ni(Chel)] (where Chel=BAE (bis(acetylacetone) ethylenediimine), BFE (bis(1,1,1-triflouroacetylacetone) ethylenediimine and BCE= bis(3-chloroacetylacetone)ethylenediimine. are described. electrode potentials in DMSO solvent. For this purpose, the HFcalculations with the 6-311G basis set were utilized. The calculated values were compared with the experimental datathat obtained by cyclovoltametry (CV).

کلیدواژه ها:

Ni(II) ، Solvent effect ، HF ، half-wave potential ، CPCM