Background: Tosylate indicates to the anion of p-toluenesulfonic acid, the tosyl group is
also useful as protecting group for amines, it is abbreviated as Ts or Tos.
Objective: In this study geometry optimization, infrared spectra, and some electronical properties have
Method: All the calculations have been based on the density functional theory (DFT) at the 3-21G basis
set B3LYP level throughout Gaussian 09 package.
Results: geometrical structure, HOMO surfaces, LUMO surfaces, contour maps, total energy, energy
gap have been produced throughout the geometry optimization.
Conclusion: The values of energy gap very appropriate to some electronic devices that need semiconductor
energy gap approximate to (4.1eV), all molecules owe anti-ferromagnetic material properties because
it have beta orbitals at energy levels, that is to say there is new available levels may be occupied.