Abstract

Matin S. Moosavi, Majid Monajjemi and Karim. Zare

DOI : http://dx.doi.org/10.13005/ojc/330408

In this work the properties of CoFe₂O₄@ B₁₈N₁₈have been illustrated as a novel catalyst to compare with well-known catalyst “Fe3O4@Silica”.It has been shown that  CoFe₂O₄ magnetite particle can be use as important catalyst inside the B₁₈N₁₈ ring. In our previous papers amazing result about the B_nN_n properties have been calculated, exhibited (Struct.Chem., 23, 551-580, (2012); J. Phys. Chem A, 117, 1670-1684, (2013); J. Phys. Chem. C, 114, 15315,(2010)and discussed. In present work it has been shown there is a   non-covalent attraction between CoFe2O4 and B₁₈N₁₈ coated molecules. In the system of CoFe₂O₄@B₁₈N₁₈ catalyst, the magnetic nanoparticles ₍MNPs)as a core part causes important change in the electronic structure of B₁₈N₁₈ as a shell which some compounds are specific-sensitive functional groups for this system such as OH, CHO,NH₂ and were subjected to the some organic reaction.The Physical-chemistry properties such asenergy densities, potential energy densities, electron densities,  ELF, LOL,eta index, ellipticity of  electron density and ECPforCoFe₂O₄@ B₁₈N₁₈ shell have been calculated and simulated in related reactions for those groups-functionalized. Our Calculation indicates that the B₁₈N₁₈ is much better surfaces for CoFe₂O₄ rather than silica surfaces.

CoFe2O4; Nano-Particles; electron density; B18N18nano-ring; Silica; SiO2

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