Effect of benzo-annelation on magnetically induced current density

The effect of benzo-annelations on the magnetically induced current density was analyzed by means of the in-tegrated current strengths. The magnetically induced current densities were computed using the diamagnetic-zero version of the continuous transformation of origin of current density (CTOCD-DZ) method at the B3LYP/ 6-311G(d,p) level of theory. It was found that benzo-annelation in the angular (respectively linear) position relative to the central rings of the studied anthracene and acridine derivatives decreases (respectively increases) the intensity of the n-electron currents that flow around the central ring. These regularities were further analyzed by recently introduced the pairwise fragment interaction (PFI) method.