Aromaticity of Polycyclic Molecules: a B3LYP Study

Aromaticity is one of the most important properties which play critical rules in chemistry and biochemistry. In this research it tries to relate the electric field inside the polycyclic aromatic compound. For this reason the structure, electric field and magnetic fields above the polycyclic molecules were calculated by B3LYP method, 6-311++G(d,p) basis set and Gaussian03 package. As the result it was seen that the electric and magnetic field in different rings are not the identical and dissimilar at all. The result which was also observed is that the magnetic fields in central ring are larger than lateral rings

کلیدواژه ها:

Aromatic ، Polycyclic Molecules ، Electrical Fields ، magnetic fields