Recognizing Some of the Structural Properties of a Group of Aromatic Compounds
Keywords:
Organic compounds ,(DFT), Graphene sheets, Gauss program.Abstract
Two components form organic compounds , Because of their association with fats, the former are referred to as aliphatic products. The second category of compounds is known as aromatic compounds, and is characterized by the presence of dimerization bonds resulting in a special ring system. In this paper, a group of aromatic compounds were studied using the hybrid function with three coefficients B3LYP with the base function 6-31G as one of the levels of the density functional theory. The calculated electronic properties included total energy, energies of the occupied upper molecular orbital and the lower unoccupied molecular orbital, energy gap, ionization energy, electronic affinity, electronegativity, electronic elasticity, chemical hardness, modulus of formation with medium, electronic density, and electrostatic potential. Calculations of the density function theorem were made using the Gaussian 09.
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