A First-Principles Theoretical Study on Electrochemical Properties of Ni(II) N2O2 Schiff Base Complexes
کد مقاله : 1024-PHYSCHEM20
محمدحسین فکری *1، مریم درویش پور2
1عضو هیات علمی
2مدرس دانشگاه آیت الله بروجردی
چکیده مقاله:
Electrochemical methods of analysis used in the electro-chemical decomposition in solving various problems, including the use of mineral and organic substances. Now days, with the help of new methods and devices are able to determine the extent nano gram of substances.Computational methods can be replacedexperimental methods oxidation potential revive to obtain complexes to which save time and cost.In regard to the first row transition metal Schiff base complexes as catalysts in catalytic processes are used in the calculation of oxidation potential revive their biochemistry that you can experience to accelerate the catalytic reactions this research, is considered. Structural and electrochemical properties of a theoretical study of the best way to present this series of complexes, and the results are compared 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 HF calculations with the 6-311G basis set were utilized. The calculated values were compared with the experimental data that obtained by cyclovoltametry (CV).
کلیدواژه ها:
Ni(II); Solvent effect; HF; half-wave potential; CPCM.
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