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  • 1
    Electronic Resource
    Electronic Resource
    Effect of Medium Polarity on the Second-Order Polarizability of an Octupolar Chromophore: An ab initio Reaction Field Study of Triaminotrinitrobenzene (1998)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1998 (1998), S. 1267-1269 
    Details
    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
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    1,3-Bis(2-thienylmethylene)1-1H,3H1-thieno[3,4-c]thiophene: A Precursor for a New Low Band Gap Polymer (1993)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 126 (1993), S. 1487-1491 
    Details
    ISSN: 0009-2940
    Keywords: Polymers, low band gap ; Polyarenemethylenes ; 1H,3H1-Thieno[3,4-c]thiophene derivative ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new precursor, 1,3-bis(2-thienylmethylene)1-1H,3H1-thieno-[3,4-c]thiophene(9), for polyarenemethylenes (PAM), which are predicted to be low band gap polymers, is obtained by a Knoevenagel-type condensation of 1H,3H1-thieno[3,4-c]thiophene 2-oxide (7) with 2-thiophenecarbaldehyde followed by reduction of the intermediate sulfoxide 8 with 2-chloro-1,3,2-benzodioxaphosphole. Several investigations with cyclic voltammetry and UV-Vis-NIR spectroelectrochemistry (SEC) are carried out on 9. The experimental data are compared with the results of electronic band structure calculated on the basis of an MNDO-optimized geometric structure by VEH pseudopotential method.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19931260633
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