Journal of Physical Chemistry A, Vol.101, No.39, 7265-7276, 1997
Use of electron diffraction and high-resolution imaging to explain why the non-dipolar 1,3,5-triamino-2,4,6-trinitrobenzene displays strong powder second harmonic generation efficiency
The structure of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has been reinvestigated by a combination of electron diffraction, high-resolution imaging, simulations of electron diffraction patterns and images, and packing energy calculations. A new model is proposed that is capable of explaining the large second harmonic generation effect observed in TATB crystalline powder.