Maged H. Muzel, Abbas S. Alwan* and Mohammed L. Jabbar* Pages 33 - 38 ( 6 )
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 been achieved. 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.
DFT, DOS, infrared spectra, energy gap, total energy, B3LYP.
Chemistry Department, Science College, Thi-Qar University, Thi-Qar, Physics Department, Science College, Thi-Qar University, Thi-Qar, Physics Department, Science College, Thi-Qar University, Thi-Qar