Crystal Structures and Packing of 2,4,6-tris(4-Fluorophenoxy)-1,3,5-triazine and 2,4,6-tris(3,4-Dimethylphenoxy)-1,3,5-triazine. New Materials for Octupolar Nonlinear Optics |
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Authors: | Boese Roland Desiraju Gautam R. Jetti Ram K. R. Kirchner Michael T. Ledoux Isabelle Thalladi Venkat R. Zyss Joseph |
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Affiliation: | (1) Institut für Anorganische Chemie der Universität, Universitätsstrasse 5-7, D-45177 Essen, Germany;(2) School of Chemistry, University of Hyderabad, Hyderabad, 500 046, India;(3) Département de Physique, Eacute;cole Normale Supérieure de Cachan, 61, Avenue du Président Wilson, 94235 Cachan Cedex, France |
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Abstract: | The crystal structures and packing of 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine and 2,4,6-tris(3,4-dimethylphenoxy)-1,3,5-triazine are discussed. These structures have been determined as a continuation of a series of octupolar NLO materials we have been investigating. The crystal structures are characterized by C–H...F and C–H... hydrogen bonds, respectively. A characteristic of these triazine structures is the presence of dimeric Piedfort Units (PU) that are extended into more elaborate two-dimensional (2-D) networks. The structure of the fluoro derivative is compared with that of the corresponding unsubstituted and chloro/bromo-substituted derivatives. The structure of the dimethyl triazine is compared with that of the corresponding 4-methyl derivative. The noncentrosymmetric nature of the dimethyl derivative was confirmed by a powder SHG signal at 1.064 m of the order of 0.5 × KDP. Interestingly, the dimethyl derivative studied here is isostructural with the corresponding 4-methyl triazine. This H/Me isostructurality is shown to be an uncommon phenomenon by an analysis with the CSD. |
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Keywords: | Crystal engineering triazine X-ray crystal structures isostructurality octupolar NLO |
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