In this work the properties of CoFe2o4@ B 18 N 18 have 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 B 18 N 18 ring. In our previous papers amazing result about the B n N 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 B 18 N 18 coated molecules. In the system of CoFe2o4@B 18 N 18 catalyst, the magnetic nanoparticles ( MNPs) as a core part causes important change in the electronic structure of B 18 N 18 as a shell which some compounds are specific-sensitive functional groups for this system such as OH, CHO, NH 2 and were subjected to the some organic reaction. The Physical-chemistry properties such as energy densities, potential energy densities, electron densities, ELF, LOL, eta index, ellipticity of electron density and ECP for CoFe2o4@ B 18 N 18 shell have been calculated and simulated in related reactions for those groups-functionalized. Our Calculation indicates that the B 18 N 18 is much better surfaces for CoFe2o4 rather than silica surfaces.