Study of spectroscopic and vibrational properties of the phthalocyanine molecule (C32 H18 N8)‎ and magnesium phthalocyanine (C32 H16 MgN8)‎ by using quantum programs

الملخص EN

In this paper calculation spectroscopic and vibrational properties using Semi-empirical method, through the results showed the IR spectra, the value of the lowest amount of total energy for H2Pc molecule was equal to (-7049.071Kcal / mol) for (C16-H41) and (-7049.07Kcal / mol) for (C27-H43), for MgPc molecule is equal to (-6974.54Kcal / mol) for (C17-H42) and (-6974.55Kcal / mol) for (C28-H44), and after that equilibrium distance is (r = ? eq = 1.09A°) for each molecule.

the theoretical and experimental results were compared to the energy gap, for H2Pc (5.67 eV), (5.04 eV), for MgPc (5.043 eV), (2.73 eV), respectively.