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Effect of Medium Polarity on the Second‐Order Polarizability of an Octupolar Chromophore: An ab initio Reaction Field Study of Triaminotrinitrobenzene
Author(s) -
Dehu Christophe,
Geskin Victor,
Persoons André,
Brédas JeanLuc
Publication year - 1998
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/(sici)1099-0690(199807)1998:7<1267::aid-ejoc1267>3.0.co;2-t
Subject(s) - chemistry , tatb , polarizability , dipole , chromophore , polarity (international relations) , ab initio , solvatochromism , ab initio quantum chemistry methods , computational chemistry , field (mathematics) , quinoline , molecular physics , photochemistry , organic chemistry , molecule , biochemistry , detonation , mathematics , pure mathematics , cell , explosive material
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 β zzz 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.