Dipole moments of fluorobenzenes by CNDO and INDO methods

Abstract

The dipole moments of fluorobenzenes are evaluated by CNDO/2 and INDO molecular orbital calculations from reasonably assumed geometries. The results are compared with experimentally obtained values. It is found that both methods overestimate the dipole moments, the overestimation being more for INDO calculations. The disparity between the observed and calculated values of dipole moments increases with the addition of fluorines. To a good approximation, the charge densities at different positions in monofluorobenzene are sufficient to generate the electronic distribution pattern in higher members of the series.