Evaluation of hydrogen-bonding distance in organic nonlinear optical crystals for high-output terahertz-wave generation

The crystal structure of deuterated 4-dimethylamino-N-methyl-4-stilbazolium tosylate (DAST-d26) was obtained by powder X-ray and neutron diffraction measurements. The scattering length density distributions of deuterium atoms were successfully obtained from neutron diffraction data using the maximum...

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Bibliographic Details
Published in:Journal of molecular structure 2017-04, Vol.1134, p.835-839
Main Authors: Matsukawa, Takeshi, Hoshikawa, Akinori, Ishikawa, Yoshihisa, Ishigaki, Toru
Format: Article
Language:English
Subjects:
Maximum-entropy method
Neutron diffraction
Organic nonlinear optical crystal
X-ray diffraction
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Summary:The crystal structure of deuterated 4-dimethylamino-N-methyl-4-stilbazolium tosylate (DAST-d26) was obtained by powder X-ray and neutron diffraction measurements. The scattering length density distributions of deuterium atoms were successfully obtained from neutron diffraction data using the maximum-entropy method. From the density distributions, we estimated the hydrogen-bonding distances, which contribute significantly to the vibrational modes of DAST at 1 THz. Inhibition of these hydrogen bonds could allow the development of new nonlinear optical materials with low THz absorption. •The crystal structure of deuterated organic crystal was obtained by powder neutron diffraction.•The scattering length density distributions were obtained from the maximum-entropy method.•The hydrogen-bonding distances were estimated by using the density distributions.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2017.01.025