Abstract:In this study, the three forms of B 2 N p´,0,`q -radical, anion and cation-have been compared in terms of electric potential and atomic charges, ESP, rather than the well-known cut of the potential energy surface (PES). We have realized that the double minimum of the BNB radical is related to the lack of the correct permutational symmetry of the wave function and charge distribution. The symmetry breaking (SB) for B 2 N (0, +) exhibits energy barrier in the region of (5-150) cm´1. The SB barrier goes through a dynamic change with no centrosymmetric form which depends on the wave function or charge distribution. In spite of r A 2 Σg exited state, the r B 2 ś g excited configuration contributes to the ground state ( r B 2 ś g´r X 2 Σù q for forming radicals. The SB did not occur for the anion form (B 2 N p´q ) in any electrostatic potential and charges distribution. Finally, we have modified the Columbic term of the Schrödinger equation to define the parameters "αα 1 and ββ 1 " in order to investigate the SBs subject.

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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.

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