Effect of Medium Polarity on the Second-Order Polarizability of an Octupolar Chromophore: An ab initio Reaction Field Study of Triaminotrinitrobenzene
✍ Scribed by Christophe Dehu; Victor Geskin; André Persoons; Jean-Luc Brédas
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 172 KB
- Volume
- 1998
- Category
- Article
- ISSN
- 1434-193X
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✦ Synopsis
The Self-Consistent Reaction Field theory (extended to found to be significant; for instance, the β zzz tensor component of TATB is calculated to be twice as large in include an ellipsoidal cavity for the solute and a multipolar expansion of the field) is used to investigate the influence of dichloromethane (electric permittivity ε = 9.1) as in the gas phase (ε = 1). This enhancement factor is similar to, though medium polarity on the second-order nonlinear optical response of the prototypical octupolar compound 1,3,5-somewhat smaller than the one calculated for the dipolar counterpart of TATB, i.e. p-nitroaniline. triamino-2,4,6-trinitrobenzene, TATB. Despite the absence of any dipole moment in TATB, the effect of medium polarity is