Study of Electrochemical and Electronical Properties on the Some Schiff Base Ni Complexes in DMSO Solvent by Computational Methods
Publish place: Advanced Journal of Chemistry-Section A، Vol: 2، Issue: 1
Publish Year: 1398
نوع سند: مقاله ژورنالی
زبان: English
View: 404
This Paper With 7 Page And PDF Format Ready To Download
- Certificate
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
JR_AJCS-2-1_002
تاریخ نمایه سازی: 19 تیر 1398
Abstract:
Schiff bases, an aldehyde- or ketone-like compounds in which the carbonyl group is replaced by an imine or azomethine, are some of the most widely used organic compounds. In this study, the quantum mechanics calculations were performed on M(Chel) where M=Ni(II) and Chel= BAE (bis-acetylacetoneethylenediimine), BBE=bis(benzoyl acetone)ethylenediimine, BFE= bis(1,1,1-triflouroacetylacetone) ethylenediimine and BCE = bis(3-chloroacetylacetone) ethylenediimine) ligands using Gaussian 03 and hartree-fock theory (HF) at B3LYP/6-311G level in the gas phase and solution phase. 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 changed in the trend: BAE > BCE > BFE.
Keywords:
Authors
Mohammad Hossein Fekri
Department of Chemistry, University of Ayatollah Alozma Borujerdi, Borujerd, Iran
Azadeh Omrani
Department of Chemistry, Islamic Azad University, Saveh Branch, Saveh, Iran
Saeed Jameh bozorgi
Department of Chemistry, Islamic Azad University, Hamedan Branch, Hamedan, Iran
Maryam Razavi mehr
Department of Chemistry, University of Ayatollah Alozma Borujerdi, Borujerd, Iran
مراجع و منابع این Paper:
لیست زیر مراجع و منابع استفاده شده در این Paper را نمایش می دهد. این مراجع به صورت کاملا ماشینی و بر اساس هوش مصنوعی استخراج شده اند و لذا ممکن است دارای اشکالاتی باشند که به مرور زمان دقت استخراج این محتوا افزایش می یابد. مراجعی که مقالات مربوط به آنها در سیویلیکا نمایه شده و پیدا شده اند، به خود Paper لینک شده اند :