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...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-09, Vol.101 (39), p.7265-7276
Main Authors: Voigt-Martin, Ingrid G, Li, Gao, Yakimanski, Alexander A, Wolff, J. Jens, Gross, Hans
Format: Article
Language:English
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp970193l