European journal of organic chemistry issue:7 pages:1267-1269
The Self-Consistent Reaction Field theory (extended to include an ellipsoidal cavity for the solute and a multipolar expansion of the field) is used to investigate the influence of medium polarity on the second-order nonlinear optical response of the prototypical octupolar compound 1,3,5-triamino-2,4,6-trinitrobenzene, TATE. Despite the absence of any dipole moment in TATE, the effect of medium polarity is found to be significant; for instance, the beta(zzz) tensor component of TATE is calculated to be twice as large in dichloromethane (electric permittivity epsilon = 9.1) as in the gas phase (epsilon = 1). This enhancement factor is similar to, though somewhat smaller than the one calculated for the dipolar counterpart of TATE, i.e. p-nitroaniline.