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Proceedings Paper

X-ray diffraction analysis of NLO single crystals: traditional and nontraditional applications
Author(s): Mikhail Yu. Antipin; Ronald D. Clark; Vladimir N. Nesterov; Konstantin A. Lyssenko; Tatiana V. Timofeeva
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Paper Abstract

The present paper deals with the traditional and some new applications of the single crystal x-ray diffraction analysis of NLO materials. Traditionally, x-ray diffraction is used to prove molecular structure of a compound of interest, to establish crystal space group, packing array and features of the molecular geometry. This approach has been used in analysis of a large series of new organic NLO chromophores including substituted dicyanovinylaromatics, and some other NLO materials. Most of the compounds studied were found to demonstrate high molecular second-order optical susceptibilities. It was shown for the series of substituted dicyanovinylbenzenes what factors are responsible for the centric or acentric crystal structure of a given compound. Several new compounds of the series studied were found to exhibit a rather strong second harmonic generation signal in the solid state, in particular, 0-fluoro-dicyanovinylbenzene, p-dimethylamino- dicyanovinylbenzene, and 4-(4-methoxyphenyl)-1,1-dicyano- 1,3-butadiene, 4-MeO-C6H4-CHequalsCH-CHequalsC(CN)2. Molecular and crystal structures of these compounds have been studied and analyzed. Another new application of the x- ray diffraction method in the study of NLO compounds is analysis of the electron density distributions in crystal and direct estimation of some of its characteristics responsible for NLO properties directly from the diffraction data. These opportunities of the method were demonstrated in the charge density study of crystals of DIVA and nMA. Second order optical susceptibilities were estimated from the diffraction data using a multiple model and were found to be close to the experimental values.

Paper Details

Date Published: 29 October 1998
PDF: 12 pages
Proc. SPIE 3474, Second-Order Organic Nonlinear Optics, (29 October 1998); doi: 10.1117/12.328580
Show Author Affiliations
Mikhail Yu. Antipin, New Mexico Highlands Univ. and Institute of Organoelement Compounds (Russia) (United States)
Ronald D. Clark, New Mexico Highlands Univ. (United States)
Vladimir N. Nesterov, Institute of Organoelement Compounds (United States)
Konstantin A. Lyssenko, Institute of Organoelement Compounds (Russia)
Tatiana V. Timofeeva, New Mexico Highlands Univ. (United States)

Published in SPIE Proceedings Vol. 3474:
Second-Order Organic Nonlinear Optics
Manfred Eich, Editor(s)

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