Synthesis, Characterization and Theoretical Study on the Structural Properties of a Tetradentate Schiff Base Compound

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 301

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شناسه ملی سند علمی:

ISOC26_102

تاریخ نمایه سازی: 2 شهریور 1398

چکیده مقاله:

Imine derivatives or Schiff bases exhibit wide application in biological systems, dyes, coordinationchemistry and catalytic reactions and as nonlinear optical materials in some dye lasers.Many organic compounds are especially interesting for study of NLO property. In the otherhand theoretical studies are important part of computational chemistry, that used in study andpredicting of molecular properties and chemical behaviors of new compounds. In this workbis-(2-hydroxyl-4-azophenyl) salicylaldimine)-N-(2,2-dimethyl-1,3-propandiamine) was preparedby refluxing of its precursor ligand with 2,2-dimethyl-1,3- propandiamine (1:1) in ethanolas solvent for 4h. The prepared compound was recrystallized from ethanol: hexane (1:1),and the reaction product was studied by spectroscopic methods like: FT-IR, UV-Vis, 1HNMR,13CNMR, GC mass and C, H, N analyses. In the other part of this work the electronic propertiesof this compound was studied with DFT calculations by using G03 program package andthe correlation between the molecular structure and some calculated electronic propertieshave been investigated by using DFT-B3LYP with suitable basis sets, and the effect of structuralproperties on chemical activity for this imino compound has been studied. The highestoccupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energylevel, energy gap, charge density for all atoms and the NLO property have been calculated,and then the relations between the inhibition efficiency and all quantum chemical parametershave been discussed.

نویسندگان

Iran Sheikhshoaie

Department of Chemistry, Faculty of Science, Shahid Bahonar University of Kerman, Kerman, Iran

Mahdieh Sheikhshoaei

Department of Mining Engineering, Faculty of Engineering, Shahid Bahonar University of Kerman, Kerman, Iran