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Study of Electrochemical and Electronical Properties on the Some Schiff Base Ni Complexes in Dmso Solvent By Computational Methods
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نویسنده
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Fekri Mohammad Hossein ,Omrani Azadeh ,Jameh Bozorgi Saeed ,Razavi Mehr Maryam
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منبع
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Advanced Journal Of Chemistry-Section A - 2019 - دوره : 2 - شماره : 1 - صفحه:14 -20
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چکیده
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In this study, the quantum mechanics calculations were performed on m(chel) where m=ni(ii) and chel=bae(bis-acetylacetone ethylenedimine), bfe= bis(1,1,1-triflouroacetylacetone) ethylenedimine and bce=bis(3-chloroacetylacetone)ethylenedimine) ligands using gaussian 03 and hartree-fock theory (hf) at b3lyp/6-311g level in the gas phase and solution phase were applied. the polarized continuum model (pcm) is used to calculate salvation energies. after optimizing, various parameters such as electrode potentials, energy gap, chemical hardness, chemical potential and electrophilicity in solvent (dmso) have been calculated. it was found to be planar and four-coordinate. reduction potentials toward a given m(ii), according to the schiff base ligands, were changed in the trend: bae>bce>bfe.
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کلیدواژه
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Schiff Base ,Gaussian 03 ,Electrode Potential ,Energy Gap ,Electrophilisity
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آدرس
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University Of Ayatollah Alozma Borujerdi, Department Of Chemistry, Iran, Islamic Azad University, Saveh Branch, Department Of Chemistry, Iran, Islamic Azad University, Hamedan Branch, Department Of Chemistry, Iran, University Of Ayatollah Alozma Borujerdi, Department Of Chemistry, Iran
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پست الکترونیکی
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ma.razavimehr@gmail.com
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Authors
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