ISSN:
1434-193X
Keywords:
Nonlinear optics (NLO)
;
Second-order polarizability
;
Self-consistent reaction field (SCRF)
;
Octupolar NLO chromophore
;
Triaminotrinitrobenzene
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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, TATB. Despite the absence of any dipole moment in TATB, the effect of medium polarity is found to be significant; for instance, the βzzz tensor component of TATB is calculated to be twice as large in dichloromethane (electric permittivity ε = 9.1) as in the gas phase (ε = 1). This enhancement factor is similar to, though somewhat smaller than the one calculated for the dipolar counterpart of TATB, i.e. p-nitroaniline.
Type of Medium:
Electronic Resource
